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

C28H34FNO6 — CID 169292026

IUPAC4-[3-(cyclopentyloxymethyl)-4-(3-cyclopropyloxy-2-fluoro-5-methoxyphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1cc(OC2CC2)c(F)c(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1
InChIInChI=1S/C28H34FNO6/c1-33-22-15-24(26(29)25(16-22)36-21-7-8-21)23-9-6-19(14-18(23)17-35-20-4-2-3-5-20)30-28(27(31)32)10-12-34-13-11-28/h6,9,14-16,20-21,30H,2-5,7-8,10-13,17H2,1H3,(H,31,32)
InChIKeyOXACWLFDCQVUSH-UHFFFAOYSA-N
MW499.58 g/mol
LogP5.55
Rot. Bonds10

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

4-[3-(cyclopentyloxymethyl)-4-(3-cyclopropyloxy-2-fluoro-5-methoxyphenyl)anilino]oxane-4-carboxylic acid (PubChem CID 169292026) has the molecular formula C28H34FNO6 and a molecular weight of 499.58 g/mol. Its IUPAC name is 4-[3-(cyclopentyloxymethyl)-4-(3-cyclopropyloxy-2-fluoro-5-methoxyphenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopentyloxymethyl)-4-(3-cyclopropyloxy-2-fluoro-5-methoxyphenyl)anilino]oxane-4-carboxylic acid
PubChem CID169292026
Molecular FormulaC28H34FNO6
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC Name4-[3-(cyclopentyloxymethyl)-4-(3-cyclopropyloxy-2-fluoro-5-methoxyphenyl)anilino]oxane-4-carboxylic acid
SMILESCOc1cc(OC2CC2)c(F)c(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1
InChIInChI=1S/C28H34FNO6/c1-33-22-15-24(26(29)25(16-22)36-21-7-8-21)23-9-6-19(14-18(23)17-35-20-4-2-3-5-20)30-28(27(31)32)10-12-34-13-11-28/h6,9,14-16,20-21,30H,2-5,7-8,10-13,17H2,1H3,(H,31,32)
InChIKeyOXACWLFDCQVUSH-UHFFFAOYSA-N
XLogP5.55
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(3-cyclopropyloxy-2-fluoro-5-methoxyphenyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(3-cyclopropyloxy-2-fluoro-5-methoxyphenyl)anilino]oxane-4-carboxylic acid (CID 169292026) is 4-[3-(cyclopentyloxymethyl)-4-(3-cyclopropyloxy-2-fluoro-5-methoxyphenyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopentyloxymethyl)-4-(3-cyclopropyloxy-2-fluoro-5-methoxyphenyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopentyloxymethyl)-4-(3-cyclopropyloxy-2-fluoro-5-methoxyphenyl)anilino]oxane-4-carboxylic acid is COc1cc(OC2CC2)c(F)c(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c1.
What is the InChIKey of 4-[3-(cyclopentyloxymethyl)-4-(3-cyclopropyloxy-2-fluoro-5-methoxyphenyl)anilino]oxane-4-carboxylic acid?
The InChIKey is OXACWLFDCQVUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO6/c1-33-22-15-24(26(29)25(16-22)36-21-7-8-21)23-9-6-19(14-18(23)17-35-20-4-2-3-5-20)30-28(27(31)32)10-12-34-13-11-28/h6,9,14-16,20-21,30H,2-5,7-8,10-13,17H2,1H3,(H,31,32).
What are the key properties of 4-[3-(cyclopentyloxymethyl)-4-(3-cyclopropyloxy-2-fluoro-5-methoxyphenyl)anilino]oxane-4-carboxylic acid?
4-[3-(cyclopentyloxymethyl)-4-(3-cyclopropyloxy-2-fluoro-5-methoxyphenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 499.58 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopentyloxymethyl)-4-(3-cyclopropyloxy-2-fluoro-5-methoxyphenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 169292026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).