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

C28H36FNO5 — CID 169291912

IUPAC4-[3-(cyclopentyloxymethyl)-4-[2-fluoro-3-(2-methylpropoxy)phenyl]anilino]oxane-4-carboxylic acid
SMILESCC(C)COc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1F
InChIInChI=1S/C28H36FNO5/c1-19(2)17-35-25-9-5-8-24(26(25)29)23-11-10-21(16-20(23)18-34-22-6-3-4-7-22)30-28(27(31)32)12-14-33-15-13-28/h5,8-11,16,19,22,30H,3-4,6-7,12-15,17-18H2,1-2H3,(H,31,32)
InChIKeyCNLXAAKGCRUINY-UHFFFAOYSA-N
MW485.60 g/mol
LogP6.03
Rot. Bonds10

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

4-[3-(cyclopentyloxymethyl)-4-[2-fluoro-3-(2-methylpropoxy)phenyl]anilino]oxane-4-carboxylic acid (PubChem CID 169291912) has the molecular formula C28H36FNO5 and a molecular weight of 485.60 g/mol. Its IUPAC name is 4-[3-(cyclopentyloxymethyl)-4-[2-fluoro-3-(2-methylpropoxy)phenyl]anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopentyloxymethyl)-4-[2-fluoro-3-(2-methylpropoxy)phenyl]anilino]oxane-4-carboxylic acid
PubChem CID169291912
Molecular FormulaC28H36FNO5
Molecular Weight485.60 g/mol
Exact Mass485.26
IUPAC Name4-[3-(cyclopentyloxymethyl)-4-[2-fluoro-3-(2-methylpropoxy)phenyl]anilino]oxane-4-carboxylic acid
SMILESCC(C)COc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1F
InChIInChI=1S/C28H36FNO5/c1-19(2)17-35-25-9-5-8-24(26(25)29)23-11-10-21(16-20(23)18-34-22-6-3-4-7-22)30-28(27(31)32)12-14-33-15-13-28/h5,8-11,16,19,22,30H,3-4,6-7,12-15,17-18H2,1-2H3,(H,31,32)
InChIKeyCNLXAAKGCRUINY-UHFFFAOYSA-N
XLogP6.03
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-[2-fluoro-3-(2-methylpropoxy)phenyl]anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-[2-fluoro-3-(2-methylpropoxy)phenyl]anilino]oxane-4-carboxylic acid (CID 169291912) is 4-[3-(cyclopentyloxymethyl)-4-[2-fluoro-3-(2-methylpropoxy)phenyl]anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopentyloxymethyl)-4-[2-fluoro-3-(2-methylpropoxy)phenyl]anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopentyloxymethyl)-4-[2-fluoro-3-(2-methylpropoxy)phenyl]anilino]oxane-4-carboxylic acid is CC(C)COc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1F.
What is the InChIKey of 4-[3-(cyclopentyloxymethyl)-4-[2-fluoro-3-(2-methylpropoxy)phenyl]anilino]oxane-4-carboxylic acid?
The InChIKey is CNLXAAKGCRUINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FNO5/c1-19(2)17-35-25-9-5-8-24(26(25)29)23-11-10-21(16-20(23)18-34-22-6-3-4-7-22)30-28(27(31)32)12-14-33-15-13-28/h5,8-11,16,19,22,30H,3-4,6-7,12-15,17-18H2,1-2H3,(H,31,32).
What are the key properties of 4-[3-(cyclopentyloxymethyl)-4-[2-fluoro-3-(2-methylpropoxy)phenyl]anilino]oxane-4-carboxylic acid?
4-[3-(cyclopentyloxymethyl)-4-[2-fluoro-3-(2-methylpropoxy)phenyl]anilino]oxane-4-carboxylic acid has a molecular weight of 485.60 g/mol, XLogP of 6.03, 10 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-(2-methylpropoxy)phenyl]anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 169291912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).