4-[(3-benzylbenzoyl)amino]-3-[(4-cyanophenyl)methyl]benzoic acid

C29H22N2O3 — CID 11648003

IUPAC4-[(3-benzylbenzoyl)amino]-3-[(4-cyanophenyl)methyl]benzoic acid
SMILESN#Cc1ccc(Cc2cc(C(=O)O)ccc2NC(=O)c2cccc(Cc3ccccc3)c2)cc1
InChIInChI=1S/C29H22N2O3/c30-19-22-11-9-21(10-12-22)16-26-18-25(29(33)34)13-14-27(26)31-28(32)24-8-4-7-23(17-24)15-20-5-2-1-3-6-20/h1-14,17-18H,15-16H2,(H,31,32)(H,33,34)
InChIKeyYLMGRFSWLGYNHM-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.69
Rot. Bonds7

About 4-[(3-benzylbenzoyl)amino]-3-[(4-cyanophenyl)methyl]benzoic acid

4-[(3-benzylbenzoyl)amino]-3-[(4-cyanophenyl)methyl]benzoic acid (PubChem CID 11648003) has the molecular formula C29H22N2O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-[(3-benzylbenzoyl)amino]-3-[(4-cyanophenyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-benzylbenzoyl)amino]-3-[(4-cyanophenyl)methyl]benzoic acid
PubChem CID11648003
Molecular FormulaC29H22N2O3
Molecular Weight446.51 g/mol
Exact Mass446.16
IUPAC Name4-[(3-benzylbenzoyl)amino]-3-[(4-cyanophenyl)methyl]benzoic acid
SMILESN#Cc1ccc(Cc2cc(C(=O)O)ccc2NC(=O)c2cccc(Cc3ccccc3)c2)cc1
InChIInChI=1S/C29H22N2O3/c30-19-22-11-9-21(10-12-22)16-26-18-25(29(33)34)13-14-27(26)31-28(32)24-8-4-7-23(17-24)15-20-5-2-1-3-6-20/h1-14,17-18H,15-16H2,(H,31,32)(H,33,34)
InChIKeyYLMGRFSWLGYNHM-UHFFFAOYSA-N
XLogP5.69
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluorophenyl)methyl]-4-[[3-[(4-fluorophenyl)methyl]benzoyl]amino]benzoic acid
CID 11683958
2-benzyl-4-cyanobenzoic acid
CID 174901018
2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid
CID 2261273
3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid
CID 110493770
benzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate
CID 10697536
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
3-(chloromethyl)-N-[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]benzamide
CID 22291059
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid
CID 84589175
3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide
CID 133409033
N-(2-tert-butylphenyl)-4-cyanobenzamide
CID 7688668
5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 131976762

Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzylbenzoyl)amino]-3-[(4-cyanophenyl)methyl]benzoic acid?
The IUPAC name of 4-[(3-benzylbenzoyl)amino]-3-[(4-cyanophenyl)methyl]benzoic acid (CID 11648003) is 4-[(3-benzylbenzoyl)amino]-3-[(4-cyanophenyl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-benzylbenzoyl)amino]-3-[(4-cyanophenyl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-benzylbenzoyl)amino]-3-[(4-cyanophenyl)methyl]benzoic acid is N#Cc1ccc(Cc2cc(C(=O)O)ccc2NC(=O)c2cccc(Cc3ccccc3)c2)cc1.
What is the InChIKey of 4-[(3-benzylbenzoyl)amino]-3-[(4-cyanophenyl)methyl]benzoic acid?
The InChIKey is YLMGRFSWLGYNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O3/c30-19-22-11-9-21(10-12-22)16-26-18-25(29(33)34)13-14-27(26)31-28(32)24-8-4-7-23(17-24)15-20-5-2-1-3-6-20/h1-14,17-18H,15-16H2,(H,31,32)(H,33,34).
What are the key properties of 4-[(3-benzylbenzoyl)amino]-3-[(4-cyanophenyl)methyl]benzoic acid?
4-[(3-benzylbenzoyl)amino]-3-[(4-cyanophenyl)methyl]benzoic acid has a molecular weight of 446.51 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzylbenzoyl)amino]-3-[(4-cyanophenyl)methyl]benzoic acid is sourced from PubChem (CID 11648003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).