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3-(2-methoxy-5-methylphenyl)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

3-(2-methoxy-5-methylphenyl)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

CAS: 2096996-78-8

Formula: C21H27BN2O4

SMILES: COC1=CC=C(C)C=C1NC(=O)NC1=CC=CC(=C1)B1OC(C)(C)C(C)(C)O1

IUPAC: 3-(2-methoxy-5-methylphenyl)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

InChI: InChI=1S/C21H27BN2O4/c1-14-10-11-18(26-6)17(12-14)24-19(25)23-16-9-7-8-15(13-16)22-27-20(2,3)21(4,5)28-22/h7-13H,1-6H3,(H2,23,24,25)

Composition: C (65.98%), H (7.12%), B (2.83%), N (7.33%), O (16.74%)

Molar Mass: 382.27

Atom Count: 55

Heavy Atom Count: 28

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 382.206387
Formal Charge 0
FSP3 0.38
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey FOQMPHUMVGMHPN-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 107.21
Topological Polar Surface Area 68.82
Polarizability 42.04
Ring Count 3
Rotatable Bond Count 4

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