4-[3-(cyclopentyloxymethyl)-4-[3-(ethylamino)-2-fluorophenyl]anilino]oxane-4-carboxylic acid

C26H33FN2O4 — CID 169291913

IUPAC4-[3-(cyclopentyloxymethyl)-4-[3-(ethylamino)-2-fluorophenyl]anilino]oxane-4-carboxylic acid
SMILESCCNc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1F
InChIInChI=1S/C26H33FN2O4/c1-2-28-23-9-5-8-22(24(23)27)21-11-10-19(16-18(21)17-33-20-6-3-4-7-20)29-26(25(30)31)12-14-32-15-13-26/h5,8-11,16,20,28-29H,2-4,6-7,12-15,17H2,1H3,(H,30,31)
InChIKeyOCJCLZBVFCFHJO-UHFFFAOYSA-N
MW456.56 g/mol
LogP5.43
Rot. Bonds9

About 4-[3-(cyclopentyloxymethyl)-4-[3-(ethylamino)-2-fluorophenyl]anilino]oxane-4-carboxylic acid

4-[3-(cyclopentyloxymethyl)-4-[3-(ethylamino)-2-fluorophenyl]anilino]oxane-4-carboxylic acid (PubChem CID 169291913) has the molecular formula C26H33FN2O4 and a molecular weight of 456.56 g/mol. Its IUPAC name is 4-[3-(cyclopentyloxymethyl)-4-[3-(ethylamino)-2-fluorophenyl]anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopentyloxymethyl)-4-[3-(ethylamino)-2-fluorophenyl]anilino]oxane-4-carboxylic acid
PubChem CID169291913
Molecular FormulaC26H33FN2O4
Molecular Weight456.56 g/mol
Exact Mass456.24
IUPAC Name4-[3-(cyclopentyloxymethyl)-4-[3-(ethylamino)-2-fluorophenyl]anilino]oxane-4-carboxylic acid
SMILESCCNc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1F
InChIInChI=1S/C26H33FN2O4/c1-2-28-23-9-5-8-22(24(23)27)21-11-10-19(16-18(21)17-33-20-6-3-4-7-20)29-26(25(30)31)12-14-32-15-13-26/h5,8-11,16,20,28-29H,2-4,6-7,12-15,17H2,1H3,(H,30,31)
InChIKeyOCJCLZBVFCFHJO-UHFFFAOYSA-N
XLogP5.43
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-[3-(ethylamino)-2-fluorophenyl]anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-[3-(ethylamino)-2-fluorophenyl]anilino]oxane-4-carboxylic acid (CID 169291913) is 4-[3-(cyclopentyloxymethyl)-4-[3-(ethylamino)-2-fluorophenyl]anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopentyloxymethyl)-4-[3-(ethylamino)-2-fluorophenyl]anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopentyloxymethyl)-4-[3-(ethylamino)-2-fluorophenyl]anilino]oxane-4-carboxylic acid is CCNc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1F.
What is the InChIKey of 4-[3-(cyclopentyloxymethyl)-4-[3-(ethylamino)-2-fluorophenyl]anilino]oxane-4-carboxylic acid?
The InChIKey is OCJCLZBVFCFHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O4/c1-2-28-23-9-5-8-22(24(23)27)21-11-10-19(16-18(21)17-33-20-6-3-4-7-20)29-26(25(30)31)12-14-32-15-13-26/h5,8-11,16,20,28-29H,2-4,6-7,12-15,17H2,1H3,(H,30,31).
What are the key properties of 4-[3-(cyclopentyloxymethyl)-4-[3-(ethylamino)-2-fluorophenyl]anilino]oxane-4-carboxylic acid?
4-[3-(cyclopentyloxymethyl)-4-[3-(ethylamino)-2-fluorophenyl]anilino]oxane-4-carboxylic acid has a molecular weight of 456.56 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopentyloxymethyl)-4-[3-(ethylamino)-2-fluorophenyl]anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 169291913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).