1-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-4-methoxy-4-methylcyclohexane-1-carboxylic acid

C30H40FNO5 — CID 170280645

IUPAC1-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-4-methoxy-4-methylcyclohexane-1-carboxylic acid
SMILESCOc1c(C)c(C)cc(-c2ccc(NC3(C(=O)O)CCC(C)(OC)CC3)cc2COC2CCCC2)c1F
InChIInChI=1S/C30H40FNO5/c1-19-16-25(26(31)27(35-4)20(19)2)24-11-10-22(17-21(24)18-37-23-8-6-7-9-23)32-30(28(33)34)14-12-29(3,36-5)13-15-30/h10-11,16-17,23,32H,6-9,12-15,18H2,1-5H3,(H,33,34)
InChIKeyVYIUPWVKEKXYLI-UHFFFAOYSA-N
MW513.65 g/mol
LogP6.79
Rot. Bonds9

About 1-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-4-methoxy-4-methylcyclohexane-1-carboxylic acid

1-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-4-methoxy-4-methylcyclohexane-1-carboxylic acid (PubChem CID 170280645) has the molecular formula C30H40FNO5 and a molecular weight of 513.65 g/mol. Its IUPAC name is 1-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-4-methoxy-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-4-methoxy-4-methylcyclohexane-1-carboxylic acid
PubChem CID170280645
Molecular FormulaC30H40FNO5
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name1-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-4-methoxy-4-methylcyclohexane-1-carboxylic acid
SMILESCOc1c(C)c(C)cc(-c2ccc(NC3(C(=O)O)CCC(C)(OC)CC3)cc2COC2CCCC2)c1F
InChIInChI=1S/C30H40FNO5/c1-19-16-25(26(31)27(35-4)20(19)2)24-11-10-22(17-21(24)18-37-23-8-6-7-9-23)32-30(28(33)34)14-12-29(3,36-5)13-15-30/h10-11,16-17,23,32H,6-9,12-15,18H2,1-5H3,(H,33,34)
InChIKeyVYIUPWVKEKXYLI-UHFFFAOYSA-N
XLogP6.79
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-4-methoxy-4-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxy-2-methylbenzoate
CID 58026797
3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoic acid
CID 58026860
methyl 3-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]propanoate
CID 58027065
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl cyclohexanecarboxylate
CID 58027121
4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxycarbonyl]benzoic acid
CID 58485475
1-[3-(Cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid
CID 169291904
1-[3-(Cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
CID 169291909
4-[3-(Cyclopentyloxymethyl)-4-[2-fluoro-3-(2-methylpropoxy)phenyl]anilino]oxane-4-carboxylic acid
CID 169291912
4-[3-(Cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid
CID 169291938
4-[3-(Cyclopentyloxymethyl)-4-(2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
CID 169291953
4-[3-(Cyclopropyloxymethyl)-4-(3-ethoxy-2-fluoro-4-methylphenyl)anilino]oxane-4-carboxylic acid
CID 169291972
1-[3-(Cyclopropyloxymethyl)-4-(3-cyclopropyloxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
CID 169291978

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-4-methoxy-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-4-methoxy-4-methylcyclohexane-1-carboxylic acid (CID 170280645) is 1-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-4-methoxy-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-4-methoxy-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-4-methoxy-4-methylcyclohexane-1-carboxylic acid is COc1c(C)c(C)cc(-c2ccc(NC3(C(=O)O)CCC(C)(OC)CC3)cc2COC2CCCC2)c1F.
What is the InChIKey of 1-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-4-methoxy-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is VYIUPWVKEKXYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FNO5/c1-19-16-25(26(31)27(35-4)20(19)2)24-11-10-22(17-21(24)18-37-23-8-6-7-9-23)32-30(28(33)34)14-12-29(3,36-5)13-15-30/h10-11,16-17,23,32H,6-9,12-15,18H2,1-5H3,(H,33,34).
What are the key properties of 1-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-4-methoxy-4-methylcyclohexane-1-carboxylic acid?
1-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-4-methoxy-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 513.65 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-4-methoxy-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 170280645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).