methyl 2-[2-fluoro-4-[4-[3-[4-[2-(1-hydroxy-3-methylcyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate

C36H45FO3 — CID 143365901

About methyl 2-[2-fluoro-4-[4-[3-[4-[2-(1-hydroxy-3-methylcyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate

methyl 2-[2-fluoro-4-[4-[3-[4-[2-(1-hydroxy-3-methylcyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate (PubChem CID 143365901) has the molecular formula C36H45FO3 and a molecular weight of 544.75 g/mol. Its IUPAC name is methyl 2-[2-fluoro-4-[4-[3-[4-[2-(1-hydroxy-3-methylcyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-fluoro-4-[4-[3-[4-[2-(1-hydroxy-3-methylcyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
• PubChem CID: 143365901
• Molecular Formula: C36H45FO3
• Molecular Weight: 544.75 g/mol
• Exact Mass: 544.34
• IUPAC Name: methyl 2-[2-fluoro-4-[4-[3-[4-[2-(1-hydroxy-3-methylcyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
• SMILES: CCC(CC)(c1ccc(CCC2(O)CCC(C)C2)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)c(F)c2)c(C)c1
• InChI: InChI=1S/C36H45FO3/c1-7-36(8-2,30-12-11-27(25(4)19-30)16-18-35(39)17-15-24(3)23-35)31-13-14-32(26(5)20-31)28-9-10-29(33(37)21-28)22-34(38)40-6/h9-14,19-21,24,39H,7-8,15-18,22-23H2,1-6H3
• InChIKey: YQXQAHUXLHRTKH-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.75
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-4-[4-[3-[4-[2-(1-hydroxy-3-methylcyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?

The IUPAC name of methyl 2-[2-fluoro-4-[4-[3-[4-[2-(1-hydroxy-3-methylcyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate (CID 143365901) is methyl 2-[2-fluoro-4-[4-[3-[4-[2-(1-hydroxy-3-methylcyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[2-fluoro-4-[4-[3-[4-[2-(1-hydroxy-3-methylcyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?

The canonical SMILES for methyl 2-[2-fluoro-4-[4-[3-[4-[2-(1-hydroxy-3-methylcyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate is CCC(CC)(c1ccc(CCC2(O)CCC(C)C2)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)c(F)c2)c(C)c1.

What is the InChIKey of methyl 2-[2-fluoro-4-[4-[3-[4-[2-(1-hydroxy-3-methylcyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?

The InChIKey is YQXQAHUXLHRTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FO3/c1-7-36(8-2,30-12-11-27(25(4)19-30)16-18-35(39)17-15-24(3)23-35)31-13-14-32(26(5)20-31)28-9-10-29(33(37)21-28)22-34(38)40-6/h9-14,19-21,24,39H,7-8,15-18,22-23H2,1-6H3.

What are the key properties of methyl 2-[2-fluoro-4-[4-[3-[4-[2-(1-hydroxy-3-methylcyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?

methyl 2-[2-fluoro-4-[4-[3-[4-[2-(1-hydroxy-3-methylcyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate has a molecular weight of 544.75 g/mol, XLogP of 8.41, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-fluoro-4-[4-[3-[4-[2-(1-hydroxy-3-methylcyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate is sourced from PubChem (CID 143365901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).