4-[4-[[2-(cyclohexen-1-yl)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid

C30H31NO4 — CID 11584033

IUPAC4-[4-[[2-(cyclohexen-1-yl)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid
SMILESCOc1ccc(C(=O)N(CCC2=CCCCC2)Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C30H31NO4/c1-35-28-17-15-26(16-18-28)29(32)31(20-19-22-5-3-2-4-6-22)21-23-7-9-24(10-8-23)25-11-13-27(14-12-25)30(33)34/h5,7-18H,2-4,6,19-21H2,1H3,(H,33,34)
InChIKeyKQCKPOLTMCCGIR-UHFFFAOYSA-N
MW469.58 g/mol
LogP6.59
Rot. Bonds9

About 4-[4-[[2-(cyclohexen-1-yl)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid

4-[4-[[2-(cyclohexen-1-yl)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid (PubChem CID 11584033) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is 4-[4-[[2-(cyclohexen-1-yl)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-(cyclohexen-1-yl)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid
PubChem CID11584033
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name4-[4-[[2-(cyclohexen-1-yl)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid
SMILESCOc1ccc(C(=O)N(CCC2=CCCCC2)Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C30H31NO4/c1-35-28-17-15-26(16-18-28)29(32)31(20-19-22-5-3-2-4-6-22)21-23-7-9-24(10-8-23)25-11-13-27(14-12-25)30(33)34/h5,7-18H,2-4,6,19-21H2,1H3,(H,33,34)
InChIKeyKQCKPOLTMCCGIR-UHFFFAOYSA-N
XLogP6.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[acetyl-[2-(4-methoxyphenyl)ethyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 113121461
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44998295
4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 67078697
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]propanediamide
CID 108942894
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]butanediamide
CID 5108050
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)-2-methylpropanamide
CID 110437770
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369991
4-[4-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid
CID 11692110
N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide
CID 80656055
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 925253
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]oxamide
CID 95983011

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(cyclohexen-1-yl)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[2-(cyclohexen-1-yl)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid (CID 11584033) is 4-[4-[[2-(cyclohexen-1-yl)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[2-(cyclohexen-1-yl)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[2-(cyclohexen-1-yl)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid is COc1ccc(C(=O)N(CCC2=CCCCC2)Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[[2-(cyclohexen-1-yl)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is KQCKPOLTMCCGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-35-28-17-15-26(16-18-28)29(32)31(20-19-22-5-3-2-4-6-22)21-23-7-9-24(10-8-23)25-11-13-27(14-12-25)30(33)34/h5,7-18H,2-4,6,19-21H2,1H3,(H,33,34).
What are the key properties of 4-[4-[[2-(cyclohexen-1-yl)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid?
4-[4-[[2-(cyclohexen-1-yl)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 469.58 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(cyclohexen-1-yl)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 11584033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).