2-[[4-[4-[(2-carboxylatobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]benzoate

C30H22N2O6-2 — CID 6962175

IUPAC2-[[4-[4-[(2-carboxylatobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]benzoate
SMILESCc1cc(-c2ccc(NC(=O)c3ccccc3C(=O)[O-])c(C)c2)ccc1NC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C30H24N2O6/c1-17-15-19(11-13-25(17)31-27(33)21-7-3-5-9-23(21)29(35)36)20-12-14-26(18(2)16-20)32-28(34)22-8-4-6-10-24(22)30(37)38/h3-16H,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p-2
InChIKeySGBPRXVVOIKPMO-UHFFFAOYSA-L
MW506.51 g/mol
LogP3.20
Rot. Bonds7

About 2-[[4-[4-[(2-carboxylatobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]benzoate

2-[[4-[4-[(2-carboxylatobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]benzoate (PubChem CID 6962175) has the molecular formula C30H22N2O6-2 and a molecular weight of 506.51 g/mol. Its IUPAC name is 2-[[4-[4-[(2-carboxylatobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]benzoate.

Molecular Properties

Compound Name2-[[4-[4-[(2-carboxylatobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]benzoate
PubChem CID6962175
Molecular FormulaC30H22N2O6-2
Molecular Weight506.51 g/mol
Exact Mass506.15
IUPAC Name2-[[4-[4-[(2-carboxylatobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]benzoate
SMILESCc1cc(-c2ccc(NC(=O)c3ccccc3C(=O)[O-])c(C)c2)ccc1NC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C30H24N2O6/c1-17-15-19(11-13-25(17)31-27(33)21-7-3-5-9-23(21)29(35)36)20-12-14-26(18(2)16-20)32-28(34)22-8-4-6-10-24(22)30(37)38/h3-16H,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p-2
InChIKeySGBPRXVVOIKPMO-UHFFFAOYSA-L
XLogP3.20
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[4-[4-[(2-chlorobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 2313060
2-[(2,3-dimethylphenyl)carbamoyl]benzoate
CID 6950917
1-N,2-N-bis(4-fluoro-2-methylphenyl)benzene-1,2-dicarboxamide
CID 2811694
3-[(2-carboxylatobenzoyl)amino]-2-methylbenzoate
CID 9326527
2-ethoxy-N-[4-[4-[(2-ethoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4556792
2-[2-[(2-methylphenyl)carbamoyl]phenyl]benzoate
CID 4052008
N-[4-[4-[(3,5-dimethylbenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dimethylbenzamide
CID 3343453
2-benzoyl-N-(2,4-dimethylphenyl)benzamide
CID 16624399
2-methyl-4-phenylbenzoate
CID 21114953
N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide
CID 3882039
N-(2,4-dimethylphenyl)-2-fluorobenzamide
CID 579639
2-fluoro-N-(4-hydroxy-2-methylphenyl)benzamide
CID 1234575

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(2-carboxylatobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]benzoate?
The IUPAC name of 2-[[4-[4-[(2-carboxylatobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]benzoate (CID 6962175) is 2-[[4-[4-[(2-carboxylatobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]benzoate.
What is the SMILES notation for 2-[[4-[4-[(2-carboxylatobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]benzoate?
The canonical SMILES for 2-[[4-[4-[(2-carboxylatobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]benzoate is Cc1cc(-c2ccc(NC(=O)c3ccccc3C(=O)[O-])c(C)c2)ccc1NC(=O)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-[[4-[4-[(2-carboxylatobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]benzoate?
The InChIKey is SGBPRXVVOIKPMO-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H24N2O6/c1-17-15-19(11-13-25(17)31-27(33)21-7-3-5-9-23(21)29(35)36)20-12-14-26(18(2)16-20)32-28(34)22-8-4-6-10-24(22)30(37)38/h3-16H,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p-2.
What are the key properties of 2-[[4-[4-[(2-carboxylatobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]benzoate?
2-[[4-[4-[(2-carboxylatobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]benzoate has a molecular weight of 506.51 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(2-carboxylatobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]benzoate is sourced from PubChem (CID 6962175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).