4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyloxy-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid

C28H34FNO6 — CID 169292014

IUPAC4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyloxy-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1cc(OC2CC2)cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1F
InChIInChI=1S/C28H34FNO6/c1-33-25-16-22(36-21-7-8-21)15-24(26(25)29)23-9-6-19(14-18(23)17-35-20-4-2-3-5-20)30-28(27(31)32)10-12-34-13-11-28/h6,9,14-16,20-21,30H,2-5,7-8,10-13,17H2,1H3,(H,31,32)
InChIKeyLDVXOLSXIHPWKC-UHFFFAOYSA-N
MW499.58 g/mol
LogP5.55
Rot. Bonds10

About 4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyloxy-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid

4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyloxy-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid (PubChem CID 169292014) has the molecular formula C28H34FNO6 and a molecular weight of 499.58 g/mol. Its IUPAC name is 4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyloxy-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyloxy-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
PubChem CID169292014
Molecular FormulaC28H34FNO6
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC Name4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyloxy-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1cc(OC2CC2)cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1F
InChIInChI=1S/C28H34FNO6/c1-33-25-16-22(36-21-7-8-21)15-24(26(25)29)23-9-6-19(14-18(23)17-35-20-4-2-3-5-20)30-28(27(31)32)10-12-34-13-11-28/h6,9,14-16,20-21,30H,2-5,7-8,10-13,17H2,1H3,(H,31,32)
InChIKeyLDVXOLSXIHPWKC-UHFFFAOYSA-N
XLogP5.55
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)butanoic acid
CID 54356139
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyloxy-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyloxy-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid (CID 169292014) is 4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyloxy-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyloxy-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyloxy-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid is COc1cc(OC2CC2)cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1F.
What is the InChIKey of 4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyloxy-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid?
The InChIKey is LDVXOLSXIHPWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO6/c1-33-25-16-22(36-21-7-8-21)15-24(26(25)29)23-9-6-19(14-18(23)17-35-20-4-2-3-5-20)30-28(27(31)32)10-12-34-13-11-28/h6,9,14-16,20-21,30H,2-5,7-8,10-13,17H2,1H3,(H,31,32).
What are the key properties of 4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyloxy-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid?
4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyloxy-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 499.58 g/mol, XLogP of 5.55, 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-(5-cyclopropyloxy-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 169292014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).