4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-5-methoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid

C26H32FNO5 — CID 169291992

IUPAC4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-5-methoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c(F)cc1C
InChIInChI=1S/C26H32FNO5/c1-17-13-23(27)22(15-24(17)31-2)21-8-7-19(14-18(21)16-33-20-5-3-4-6-20)28-26(25(29)30)9-11-32-12-10-26/h7-8,13-15,20,28H,3-6,9-12,16H2,1-2H3,(H,29,30)
InChIKeySAKCRXXAHUNNHG-UHFFFAOYSA-N
MW457.54 g/mol
LogP5.31
Rot. Bonds8

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

4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-5-methoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid (PubChem CID 169291992) has the molecular formula C26H32FNO5 and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-5-methoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-5-methoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid
PubChem CID169291992
Molecular FormulaC26H32FNO5
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-5-methoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c(F)cc1C
InChIInChI=1S/C26H32FNO5/c1-17-13-23(27)22(15-24(17)31-2)21-8-7-19(14-18(21)16-33-20-5-3-4-6-20)28-26(25(29)30)9-11-32-12-10-26/h7-8,13-15,20,28H,3-6,9-12,16H2,1-2H3,(H,29,30)
InChIKeySAKCRXXAHUNNHG-UHFFFAOYSA-N
XLogP5.31
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 55.31
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-5-methoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-5-methoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid (CID 169291992) is 4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-5-methoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-5-methoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-5-methoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid is COc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c(F)cc1C.
What is the InChIKey of 4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-5-methoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid?
The InChIKey is SAKCRXXAHUNNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO5/c1-17-13-23(27)22(15-24(17)31-2)21-8-7-19(14-18(21)16-33-20-5-3-4-6-20)28-26(25(29)30)9-11-32-12-10-26/h7-8,13-15,20,28H,3-6,9-12,16H2,1-2H3,(H,29,30).
What are the key properties of 4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-5-methoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid?
4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-5-methoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 457.54 g/mol, XLogP of 5.31, 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-5-methoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 169291992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).