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3-(4-{[(5E)-1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxymethyl)benzoic acid

3-(4-{[(5E)-1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxymethyl)benzoic acid

Formula: C28H24N2O7

SMILES: COC1=CC(C=C2/C(=O)NC(=O)N(C2=O)C2=CC(C)=CC(C)=C2)=CC=C1OCC1=CC=CC(=C1)C(O)=O

IUPAC: 3-[(4-{[(5E)-1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid

InChI: InChI=1S/C28H24N2O7/c1-16-9-17(2)11-21(10-16)30-26(32)22(25(31)29-28(30)35)13-18-7-8-23(24(14-18)36-3)37-15-19-5-4-6-20(12-19)27(33)34/h4-14H,15H2,1-3H3,(H,33,34)(H,29,31,35)/b22-13+

Composition: C (67.19%), H (4.83%), N (5.60%), O (22.38%)

Molar Mass: 500.507

Atom Count: 61

Heavy Atom Count: 37

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 500.158351121
Formal Charge 0
FSP3 0.14
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 7
Hydrogen Bond Donor Count 2
InChIKey XBNPFXFHUMYNNG-LPYMAVHISA-N
Lipinski's Rule of Five
Molar Refractivity 135.67
Topological Polar Surface Area 122.24
Polarizability 51.14
Ring Count 4
Rotatable Bond Count 7

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Purity (%)
-
Ships Within
Days
Packet Size
Molecule Market Select
Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C28H24N2O7 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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