2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C30H39NO4 — CID 176716671

IUPAC2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOc1cccc(-c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2CCC2CCCC2)c1C
InChIInChI=1S/C30H39NO4/c1-3-35-28-14-8-13-24(20(28)2)25-18-17-23(19-22(25)16-15-21-9-4-5-10-21)31-29(32)26-11-6-7-12-27(26)30(33)34/h8,13-14,17-19,21,26-27H,3-7,9-12,15-16H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyGAYYXZOHSAJQEM-UHFFFAOYSA-N
MW477.65 g/mol
LogP7.01
Rot. Bonds9

About 2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 176716671) has the molecular formula C30H39NO4 and a molecular weight of 477.65 g/mol. Its IUPAC name is 2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID176716671
Molecular FormulaC30H39NO4
Molecular Weight477.65 g/mol
Exact Mass477.29
IUPAC Name2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOc1cccc(-c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2CCC2CCCC2)c1C
InChIInChI=1S/C30H39NO4/c1-3-35-28-14-8-13-24(20(28)2)25-18-17-23(19-22(25)16-15-21-9-4-5-10-21)31-29(32)26-11-6-7-12-27(26)30(33)34/h8,13-14,17-19,21,26-27H,3-7,9-12,15-16H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyGAYYXZOHSAJQEM-UHFFFAOYSA-N
XLogP7.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

CID 176716568
CID 176716568
N-[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]cyclohexanecarboxamide
CID 176716581
N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]cyclohexanecarboxamide
CID 176716608
(1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane
CID 176716569
trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716618
trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 41228503
2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716636
N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide
CID 176716670
2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716567
cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41452832
2-[(2-ethoxy-4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978084
cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41385907

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 176716671) is 2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CCOc1cccc(-c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2CCC2CCCC2)c1C.
What is the InChIKey of 2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is GAYYXZOHSAJQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO4/c1-3-35-28-14-8-13-24(20(28)2)25-18-17-23(19-22(25)16-15-21-9-4-5-10-21)31-29(32)26-11-6-7-12-27(26)30(33)34/h8,13-14,17-19,21,26-27H,3-7,9-12,15-16H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 477.65 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 176716671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).