3-benzyl-4-[[3-(cyclohexylmethyl)-4-methoxybenzoyl]amino]benzoic acid

C29H31NO4 — CID 42628633

IUPAC3-benzyl-4-[[3-(cyclohexylmethyl)-4-methoxybenzoyl]amino]benzoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(C(=O)O)cc2Cc2ccccc2)cc1CC1CCCCC1
InChIInChI=1S/C29H31NO4/c1-34-27-15-13-22(18-25(27)17-21-10-6-3-7-11-21)28(31)30-26-14-12-23(29(32)33)19-24(26)16-20-8-4-2-5-9-20/h2,4-5,8-9,12-15,18-19,21H,3,6-7,10-11,16-17H2,1H3,(H,30,31)(H,32,33)
InChIKeyZDRJDFICBFPYHL-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.36
Rot. Bonds8

About 3-benzyl-4-[[3-(cyclohexylmethyl)-4-methoxybenzoyl]amino]benzoic acid

3-benzyl-4-[[3-(cyclohexylmethyl)-4-methoxybenzoyl]amino]benzoic acid (PubChem CID 42628633) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-benzyl-4-[[3-(cyclohexylmethyl)-4-methoxybenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[3-(cyclohexylmethyl)-4-methoxybenzoyl]amino]benzoic acid
PubChem CID42628633
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name3-benzyl-4-[[3-(cyclohexylmethyl)-4-methoxybenzoyl]amino]benzoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(C(=O)O)cc2Cc2ccccc2)cc1CC1CCCCC1
InChIInChI=1S/C29H31NO4/c1-34-27-15-13-22(18-25(27)17-21-10-6-3-7-11-21)28(31)30-26-14-12-23(29(32)33)19-24(26)16-20-8-4-2-5-9-20/h2,4-5,8-9,12-15,18-19,21H,3,6-7,10-11,16-17H2,1H3,(H,30,31)(H,32,33)
InChIKeyZDRJDFICBFPYHL-UHFFFAOYSA-N
XLogP6.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[3-(cyclohexylmethyl)-4-methoxybenzoyl]amino]benzoic acid?
The IUPAC name of 3-benzyl-4-[[3-(cyclohexylmethyl)-4-methoxybenzoyl]amino]benzoic acid (CID 42628633) is 3-benzyl-4-[[3-(cyclohexylmethyl)-4-methoxybenzoyl]amino]benzoic acid.
What is the SMILES notation for 3-benzyl-4-[[3-(cyclohexylmethyl)-4-methoxybenzoyl]amino]benzoic acid?
The canonical SMILES for 3-benzyl-4-[[3-(cyclohexylmethyl)-4-methoxybenzoyl]amino]benzoic acid is COc1ccc(C(=O)Nc2ccc(C(=O)O)cc2Cc2ccccc2)cc1CC1CCCCC1.
What is the InChIKey of 3-benzyl-4-[[3-(cyclohexylmethyl)-4-methoxybenzoyl]amino]benzoic acid?
The InChIKey is ZDRJDFICBFPYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-34-27-15-13-22(18-25(27)17-21-10-6-3-7-11-21)28(31)30-26-14-12-23(29(32)33)19-24(26)16-20-8-4-2-5-9-20/h2,4-5,8-9,12-15,18-19,21H,3,6-7,10-11,16-17H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 3-benzyl-4-[[3-(cyclohexylmethyl)-4-methoxybenzoyl]amino]benzoic acid?
3-benzyl-4-[[3-(cyclohexylmethyl)-4-methoxybenzoyl]amino]benzoic acid has a molecular weight of 457.57 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[3-(cyclohexylmethyl)-4-methoxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 42628633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).