2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C30H39NO6 — CID 176716567

IUPAC2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOc1cc(-c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2COC2CCCC2)cc(OC)c1C
InChIInChI=1S/C30H39NO6/c1-4-36-28-17-20(16-27(35-3)19(28)2)24-14-13-22(15-21(24)18-37-23-9-5-6-10-23)31-29(32)25-11-7-8-12-26(25)30(33)34/h13-17,23,25-26H,4-12,18H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyKJEQIBZPYIXUDF-UHFFFAOYSA-N
MW509.64 g/mol
LogP6.36
Rot. Bonds10

About 2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 176716567) has the molecular formula C30H39NO6 and a molecular weight of 509.64 g/mol. Its IUPAC name is 2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID176716567
Molecular FormulaC30H39NO6
Molecular Weight509.64 g/mol
Exact Mass509.28
IUPAC Name2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOc1cc(-c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2COC2CCCC2)cc(OC)c1C
InChIInChI=1S/C30H39NO6/c1-4-36-28-17-20(16-27(35-3)19(28)2)24-14-13-22(15-21(24)18-37-23-9-5-6-10-23)31-29(32)25-11-7-8-12-26(25)30(33)34/h13-17,23,25-26H,4-12,18H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyKJEQIBZPYIXUDF-UHFFFAOYSA-N
XLogP6.36
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716636
2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 176716556
trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716618
4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280825
1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 170282044
2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716671
N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide
CID 176716670
trans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid
CID 170283225
2-[(3-fluoro-4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43529188
2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976294
3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]propanoic acid
CID 170280469
trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 41228503

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 176716567) is 2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CCOc1cc(-c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2COC2CCCC2)cc(OC)c1C.
What is the InChIKey of 2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is KJEQIBZPYIXUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO6/c1-4-36-28-17-20(16-27(35-3)19(28)2)24-14-13-22(15-21(24)18-37-23-9-5-6-10-23)31-29(32)25-11-7-8-12-26(25)30(33)34/h13-17,23,25-26H,4-12,18H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 509.64 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 176716567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).