5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid

C30H22ClNO8 — CID 67768087

IUPAC5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C30H22ClNO8/c31-25-13-19(11-12-26(25)40-20-9-5-2-6-10-20)17-32(16-18-7-3-1-4-8-18)27(33)21-14-23(29(36)37)24(30(38)39)15-22(21)28(34)35/h1-15H,16-17H2,(H,34,35)(H,36,37)(H,38,39)
InChIKeyRJVKRSDCUPMERW-UHFFFAOYSA-N
MW559.96 g/mol
LogP6.07
Rot. Bonds10

About 5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid

5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid (PubChem CID 67768087) has the molecular formula C30H22ClNO8 and a molecular weight of 559.96 g/mol. Its IUPAC name is 5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
PubChem CID67768087
Molecular FormulaC30H22ClNO8
Molecular Weight559.96 g/mol
Exact Mass559.10
IUPAC Name5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C30H22ClNO8/c31-25-13-19(11-12-26(25)40-20-9-5-2-6-10-20)17-32(16-18-7-3-1-4-8-18)27(33)21-14-23(29(36)37)24(30(38)39)15-22(21)28(34)35/h1-15H,16-17H2,(H,34,35)(H,36,37)(H,38,39)
InChIKeyRJVKRSDCUPMERW-UHFFFAOYSA-N
XLogP6.07
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.96
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67768198
4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid
CID 67767390
5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67767323
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
N-benzyl-2-chloro-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide
CID 42701860
N-[(3-chloro-4-phenoxyphenyl)methyl]-1-phenylmethanamine
CID 54038698
[4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3909217
4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid
CID 67767368
dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate
CID 67767744
N-[[(4R)-4-benzylpyrrolidin-3-yl]methyl]-N-[(4-chlorophenyl)methyl]-2-phenoxybenzamide
CID 70849324
4-benzyl-2-chlorobenzoic acid
CID 150746352
2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid
CID 110077185

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
The IUPAC name of 5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid (CID 67768087) is 5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid is O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)c(Cl)c2)cc1C(=O)O.
What is the InChIKey of 5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
The InChIKey is RJVKRSDCUPMERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClNO8/c31-25-13-19(11-12-26(25)40-20-9-5-2-6-10-20)17-32(16-18-7-3-1-4-8-18)27(33)21-14-23(29(36)37)24(30(38)39)15-22(21)28(34)35/h1-15H,16-17H2,(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid has a molecular weight of 559.96 g/mol, XLogP of 6.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 67768087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).