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

C28H34FNO5 — CID 169292055

IUPAC4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1cc(C2CC2)cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1F
InChIInChI=1S/C28H34FNO5/c1-33-25-16-19(18-6-7-18)15-24(26(25)29)23-9-8-21(14-20(23)17-35-22-4-2-3-5-22)30-28(27(31)32)10-12-34-13-11-28/h8-9,14-16,18,22,30H,2-7,10-13,17H2,1H3,(H,31,32)
InChIKeyULGMKIYWKGOHBS-UHFFFAOYSA-N
MW483.58 g/mol
LogP5.88
Rot. Bonds9

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

4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid (PubChem CID 169292055) has the molecular formula C28H34FNO5 and a molecular weight of 483.58 g/mol. Its IUPAC name is 4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
PubChem CID169292055
Molecular FormulaC28H34FNO5
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1cc(C2CC2)cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1F
InChIInChI=1S/C28H34FNO5/c1-33-25-16-19(18-6-7-18)15-24(26(25)29)23-9-8-21(14-20(23)17-35-22-4-2-3-5-22)30-28(27(31)32)10-12-34-13-11-28/h8-9,14-16,18,22,30H,2-7,10-13,17H2,1H3,(H,31,32)
InChIKeyULGMKIYWKGOHBS-UHFFFAOYSA-N
XLogP5.88
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 55.88
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-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid (CID 169292055) is 4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid is COc1cc(C2CC2)cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1F.
What is the InChIKey of 4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid?
The InChIKey is ULGMKIYWKGOHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO5/c1-33-25-16-19(18-6-7-18)15-24(26(25)29)23-9-8-21(14-20(23)17-35-22-4-2-3-5-22)30-28(27(31)32)10-12-34-13-11-28/h8-9,14-16,18,22,30H,2-7,10-13,17H2,1H3,(H,31,32).
What are the key properties of 4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid?
4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 483.58 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 169292055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).