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

C27H33F2NO5 — CID 170280632

IUPAC4-[3-(cyclopentyloxymethyl)-2-fluoro-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1c(C)c(C)cc(-c2ccc(NC3(C(=O)O)CCOCC3)c(F)c2COC2CCCC2)c1F
InChIInChI=1S/C27H33F2NO5/c1-16-14-20(24(29)25(33-3)17(16)2)19-8-9-22(30-27(26(31)32)10-12-34-13-11-27)23(28)21(19)15-35-18-6-4-5-7-18/h8-9,14,18,30H,4-7,10-13,15H2,1-3H3,(H,31,32)
InChIKeyUZYPKOFWGGOXPQ-UHFFFAOYSA-N
MW489.56 g/mol
LogP5.76
Rot. Bonds8

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

4-[3-(cyclopentyloxymethyl)-2-fluoro-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid (PubChem CID 170280632) has the molecular formula C27H33F2NO5 and a molecular weight of 489.56 g/mol. Its IUPAC name is 4-[3-(cyclopentyloxymethyl)-2-fluoro-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopentyloxymethyl)-2-fluoro-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
PubChem CID170280632
Molecular FormulaC27H33F2NO5
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC Name4-[3-(cyclopentyloxymethyl)-2-fluoro-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1c(C)c(C)cc(-c2ccc(NC3(C(=O)O)CCOCC3)c(F)c2COC2CCCC2)c1F
InChIInChI=1S/C27H33F2NO5/c1-16-14-20(24(29)25(33-3)17(16)2)19-8-9-22(30-27(26(31)32)10-12-34-13-11-27)23(28)21(19)15-35-18-6-4-5-7-18/h8-9,14,18,30H,4-7,10-13,15H2,1-3H3,(H,31,32)
InChIKeyUZYPKOFWGGOXPQ-UHFFFAOYSA-N
XLogP5.76
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(7,9-Difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enoic acid
CID 21075707
2-[(7,9-Difluoro-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)methyl]prop-2-enyl acetate
CID 21075708
4-[3-(2-Cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid
CID 169291894
3-[4-[4-(Difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid
CID 169291901
4-[3-(Cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid
CID 169291903
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-(ethylamino)-2-fluorophenyl]anilino]oxane-4-carboxylic acid
CID 169291913
4-[4-[3-Cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
CID 169291915
4-[3-(Cyclopropyloxymethyl)-4-(2-fluoro-3-methylphenyl)anilino]oxane-4-carboxylic acid
CID 169291916
4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid
CID 169291922

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopentyloxymethyl)-2-fluoro-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopentyloxymethyl)-2-fluoro-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid (CID 170280632) is 4-[3-(cyclopentyloxymethyl)-2-fluoro-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopentyloxymethyl)-2-fluoro-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopentyloxymethyl)-2-fluoro-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid is COc1c(C)c(C)cc(-c2ccc(NC3(C(=O)O)CCOCC3)c(F)c2COC2CCCC2)c1F.
What is the InChIKey of 4-[3-(cyclopentyloxymethyl)-2-fluoro-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid?
The InChIKey is UZYPKOFWGGOXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2NO5/c1-16-14-20(24(29)25(33-3)17(16)2)19-8-9-22(30-27(26(31)32)10-12-34-13-11-27)23(28)21(19)15-35-18-6-4-5-7-18/h8-9,14,18,30H,4-7,10-13,15H2,1-3H3,(H,31,32).
What are the key properties of 4-[3-(cyclopentyloxymethyl)-2-fluoro-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid?
4-[3-(cyclopentyloxymethyl)-2-fluoro-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 489.56 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopentyloxymethyl)-2-fluoro-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 170280632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).