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

C25H30FNO5 — CID 169291953

IUPAC4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1F
InChIInChI=1S/C25H30FNO5/c1-30-22-8-4-7-21(23(22)26)20-10-9-18(15-17(20)16-32-19-5-2-3-6-19)27-25(24(28)29)11-13-31-14-12-25/h4,7-10,15,19,27H,2-3,5-6,11-14,16H2,1H3,(H,28,29)
InChIKeyLQVAYTASMWYUET-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.01
Rot. Bonds8

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

4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid (PubChem CID 169291953) has the molecular formula C25H30FNO5 and a molecular weight of 443.52 g/mol. Its IUPAC name is 4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
PubChem CID169291953
Molecular FormulaC25H30FNO5
Molecular Weight443.52 g/mol
Exact Mass443.21
IUPAC Name4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1F
InChIInChI=1S/C25H30FNO5/c1-30-22-8-4-7-21(23(22)26)20-10-9-18(15-17(20)16-32-19-5-2-3-6-19)27-25(24(28)29)11-13-31-14-12-25/h4,7-10,15,19,27H,2-3,5-6,11-14,16H2,1H3,(H,28,29)
InChIKeyLQVAYTASMWYUET-UHFFFAOYSA-N
XLogP5.01
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(3-Fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid
CID 54148081
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
4-[4-(3-Cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
CID 169291928

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid (CID 169291953) is 4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid is COc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1F.
What is the InChIKey of 4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid?
The InChIKey is LQVAYTASMWYUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO5/c1-30-22-8-4-7-21(23(22)26)20-10-9-18(15-17(20)16-32-19-5-2-3-6-19)27-25(24(28)29)11-13-31-14-12-25/h4,7-10,15,19,27H,2-3,5-6,11-14,16H2,1H3,(H,28,29).
What are the key properties of 4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid?
4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 443.52 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 169291953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).