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

C28H35NO6 — CID 176716636

IUPAC2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOc1cc(-c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2COC2CC2)cc(OC)c1C
InChIInChI=1S/C28H35NO6/c1-4-34-26-15-18(14-25(33-3)17(26)2)22-12-9-20(13-19(22)16-35-21-10-11-21)29-27(30)23-7-5-6-8-24(23)28(31)32/h9,12-15,21,23-24H,4-8,10-11,16H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyVJFMICWOXWSAGH-UHFFFAOYSA-N
MW481.59 g/mol
LogP5.58
Rot. Bonds10

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

2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 176716636) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID176716636
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOc1cc(-c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2COC2CC2)cc(OC)c1C
InChIInChI=1S/C28H35NO6/c1-4-34-26-15-18(14-25(33-3)17(26)2)22-12-9-20(13-19(22)16-35-21-10-11-21)29-27(30)23-7-5-6-8-24(23)28(31)32/h9,12-15,21,23-24H,4-8,10-11,16H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyVJFMICWOXWSAGH-UHFFFAOYSA-N
XLogP5.58
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716567
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
2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716671
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
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
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
2-[(4-ethoxy-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791430

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 176716636) is 2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CCOc1cc(-c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2COC2CC2)cc(OC)c1C.
What is the InChIKey of 2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is VJFMICWOXWSAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO6/c1-4-34-26-15-18(14-25(33-3)17(26)2)22-12-9-20(13-19(22)16-35-21-10-11-21)29-27(30)23-7-5-6-8-24(23)28(31)32/h9,12-15,21,23-24H,4-8,10-11,16H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 481.59 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 176716636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).