4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid

C26H31F2NO5 — CID 169291938

IUPAC4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid
SMILESCCOc1c(F)ccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1F
InChIInChI=1S/C26H31F2NO5/c1-2-33-24-22(27)10-9-21(23(24)28)20-8-7-18(15-17(20)16-34-19-5-3-4-6-19)29-26(25(30)31)11-13-32-14-12-26/h7-10,15,19,29H,2-6,11-14,16H2,1H3,(H,30,31)
InChIKeyATBZCFJRWUBQBO-UHFFFAOYSA-N
MW475.53 g/mol
LogP5.54
Rot. Bonds9

About 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid

4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid (PubChem CID 169291938) has the molecular formula C26H31F2NO5 and a molecular weight of 475.53 g/mol. Its IUPAC name is 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid
PubChem CID169291938
Molecular FormulaC26H31F2NO5
Molecular Weight475.53 g/mol
Exact Mass475.22
IUPAC Name4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid
SMILESCCOc1c(F)ccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1F
InChIInChI=1S/C26H31F2NO5/c1-2-33-24-22(27)10-9-21(23(24)28)20-8-7-18(15-17(20)16-34-19-5-3-4-6-19)29-26(25(30)31)11-13-32-14-12-26/h7-10,15,19,29H,2-6,11-14,16H2,1H3,(H,30,31)
InChIKeyATBZCFJRWUBQBO-UHFFFAOYSA-N
XLogP5.54
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2,6-Difluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydroindol-4-yl)phenoxy]butanoic acid
CID 121447361
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-[5-[(3,5-Difluorophenyl)methyl]-2-(oxaldehydoylamino)phenoxy]butanoic acid
CID 53843846
4-[5-(3-Fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid
CID 54148081
4-[2,6-Difluoro-4-[3-(propylamino)phenyl]phenoxy]butanoic acid
CID 117771573
4-[4-[3-(Cyclopentylamino)phenyl]-2,6-difluorophenoxy]butanoic acid
CID 117771800
5-Fluoro-2-(3-methyl-2-propan-2-yloxyanilino)-1,3-dihydroindene-2-carboxylic acid
CID 151137078
4-[3-(2-Cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid
CID 169291894
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid (CID 169291938) is 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid is CCOc1c(F)ccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1F.
What is the InChIKey of 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid?
The InChIKey is ATBZCFJRWUBQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2NO5/c1-2-33-24-22(27)10-9-21(23(24)28)20-8-7-18(15-17(20)16-34-19-5-3-4-6-19)29-26(25(30)31)11-13-32-14-12-26/h7-10,15,19,29H,2-6,11-14,16H2,1H3,(H,30,31).
What are the key properties of 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid?
4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 475.53 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 169291938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).