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3-(2-methoxy-4-{[(5Z)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxymethyl)benzoic acid

3-(2-methoxy-4-{[(5Z)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxymethyl)benzoic acid

Formula: C27H22N2O7

SMILES: COC1=CC(C=C2C(=O)NC(=O)N(C2=O)C2=CC=CC=C2C)=CC=C1OCC1=CC=CC(=C1)C(O)=O

IUPAC: 3-[(2-methoxy-4-{[(5Z)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid

InChI: InChI=1S/C27H22N2O7/c1-16-6-3-4-9-21(16)29-25(31)20(24(30)28-27(29)34)13-17-10-11-22(23(14-17)35-2)36-15-18-7-5-8-19(12-18)26(32)33/h3-14H,15H2,1-2H3,(H,32,33)(H,28,30,34)/b20-13-

Composition: C (66.66%), H (4.56%), N (5.76%), O (23.02%)

Molar Mass: 486.48

Atom Count: 58

Heavy Atom Count: 36

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 486.142701056
Formal Charge 0
FSP3 0.11
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 7
Hydrogen Bond Donor Count 2
InChIKey PKEQQFQJLNYMLM-MOSHPQCFSA-N
Lipinski's Rule of Five 1
Molar Refractivity 130.63
Topological Polar Surface Area 122.24
Polarizability 49.38
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 C27H22N2O7 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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