4-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)-5-fluoroanilino]oxane-4-carboxylic acid

C27H34FNO6 — CID 169292030

IUPAC4-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)-5-fluoroanilino]oxane-4-carboxylic acid
SMILESCOc1cc(-c2c(F)cc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)cc(OC)c1C
InChIInChI=1S/C27H34FNO6/c1-17-23(32-2)13-18(14-24(17)33-3)25-19(16-35-21-6-4-5-7-21)12-20(15-22(25)28)29-27(26(30)31)8-10-34-11-9-27/h12-15,21,29H,4-11,16H2,1-3H3,(H,30,31)
InChIKeyJUDBSTQRXZPFGB-UHFFFAOYSA-N
MW487.57 g/mol
LogP5.32
Rot. Bonds9

About 4-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)-5-fluoroanilino]oxane-4-carboxylic acid

4-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)-5-fluoroanilino]oxane-4-carboxylic acid (PubChem CID 169292030) has the molecular formula C27H34FNO6 and a molecular weight of 487.57 g/mol. Its IUPAC name is 4-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)-5-fluoroanilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)-5-fluoroanilino]oxane-4-carboxylic acid
PubChem CID169292030
Molecular FormulaC27H34FNO6
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name4-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)-5-fluoroanilino]oxane-4-carboxylic acid
SMILESCOc1cc(-c2c(F)cc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)cc(OC)c1C
InChIInChI=1S/C27H34FNO6/c1-17-23(32-2)13-18(14-24(17)33-3)25-19(16-35-21-6-4-5-7-21)12-20(15-22(25)28)29-27(26(30)31)8-10-34-11-9-27/h12-15,21,29H,4-11,16H2,1-3H3,(H,30,31)
InChIKeyJUDBSTQRXZPFGB-UHFFFAOYSA-N
XLogP5.32
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-[3-(Cyclopentyloxymethyl)-4-[2-fluoro-3-(2-methylpropoxy)phenyl]anilino]oxane-4-carboxylic acid
CID 169291912
4-[4-[3-Cyclopropyloxy-2-(difluoromethyl)phenyl]-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
CID 169291915
4-[4-(3-ethoxy-2-fluorophenyl)-3-[2-[(3S)-oxolan-3-yl]ethyl]anilino]oxane-4-carboxylic acid
CID 169291922
4-[4-(3-Cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
CID 169291928
4-[3-(Cyclopentyloxymethyl)-4-(3-ethoxy-2,4-difluorophenyl)anilino]oxane-4-carboxylic acid
CID 169291938
4-[4-(3-Cyclopropyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
CID 169291943
4-[3-(Cyclopentyloxymethyl)-4-(2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
CID 169291953
4-[4-(3-Ethoxy-2-fluorophenyl)-3-[2-(oxolan-3-yl)ethyl]anilino]oxane-4-carboxylic acid
CID 169291955
4-[3-(Cyclopropyloxymethyl)-4-(3-ethoxy-2-fluoro-4-methylphenyl)anilino]oxane-4-carboxylic acid
CID 169291972

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)-5-fluoroanilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)-5-fluoroanilino]oxane-4-carboxylic acid (CID 169292030) is 4-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)-5-fluoroanilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)-5-fluoroanilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)-5-fluoroanilino]oxane-4-carboxylic acid is COc1cc(-c2c(F)cc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)cc(OC)c1C.
What is the InChIKey of 4-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)-5-fluoroanilino]oxane-4-carboxylic acid?
The InChIKey is JUDBSTQRXZPFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FNO6/c1-17-23(32-2)13-18(14-24(17)33-3)25-19(16-35-21-6-4-5-7-21)12-20(15-22(25)28)29-27(26(30)31)8-10-34-11-9-27/h12-15,21,29H,4-11,16H2,1-3H3,(H,30,31).
What are the key properties of 4-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)-5-fluoroanilino]oxane-4-carboxylic acid?
4-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)-5-fluoroanilino]oxane-4-carboxylic acid has a molecular weight of 487.57 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)-5-fluoroanilino]oxane-4-carboxylic acid is sourced from PubChem (CID 169292030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).