4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid

C27H33F2NO6 — CID 170282402

IUPAC4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid
SMILESCOc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)cc(OC)c1C(F)F
InChIInChI=1S/C27H33F2NO6/c1-33-22-14-17(15-23(34-2)24(22)25(28)29)21-8-7-19(13-18(21)16-36-20-5-3-4-6-20)30-27(26(31)32)9-11-35-12-10-27/h7-8,13-15,20,25,30H,3-6,9-12,16H2,1-2H3,(H,31,32)
InChIKeyYEZUWOLDGHGIPL-UHFFFAOYSA-N
MW505.56 g/mol
LogP5.81
Rot. Bonds10

About 4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid

4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid (PubChem CID 170282402) has the molecular formula C27H33F2NO6 and a molecular weight of 505.56 g/mol. Its IUPAC name is 4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid
PubChem CID170282402
Molecular FormulaC27H33F2NO6
Molecular Weight505.56 g/mol
Exact Mass505.23
IUPAC Name4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid
SMILESCOc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)cc(OC)c1C(F)F
InChIInChI=1S/C27H33F2NO6/c1-33-22-14-17(15-23(34-2)24(22)25(28)29)21-8-7-19(13-18(21)16-36-20-5-3-4-6-20)30-27(26(31)32)9-11-35-12-10-27/h7-8,13-15,20,25,30H,3-6,9-12,16H2,1-2H3,(H,31,32)
InChIKeyYEZUWOLDGHGIPL-UHFFFAOYSA-N
XLogP5.81
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 55.81
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
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-[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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid (CID 170282402) is 4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid is COc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)cc(OC)c1C(F)F.
What is the InChIKey of 4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid?
The InChIKey is YEZUWOLDGHGIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2NO6/c1-33-22-14-17(15-23(34-2)24(22)25(28)29)21-8-7-19(13-18(21)16-36-20-5-3-4-6-20)30-27(26(31)32)9-11-35-12-10-27/h7-8,13-15,20,25,30H,3-6,9-12,16H2,1-2H3,(H,31,32).
What are the key properties of 4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid?
4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid has a molecular weight of 505.56 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 170282402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).