[4-[2-(4-acetylphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,2,2,2-tetrafluoro-1-(4-methoxyphenyl)ethyl]benzoate

C35H32F4O5 — CID 20730198

About [4-[2-(4-acetylphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,2,2,2-tetrafluoro-1-(4-methoxyphenyl)ethyl]benzoate

[4-[2-(4-acetylphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,2,2,2-tetrafluoro-1-(4-methoxyphenyl)ethyl]benzoate (PubChem CID 20730198) has the molecular formula C35H32F4O5 and a molecular weight of 608.63 g/mol. Its IUPAC name is [4-[2-(4-acetylphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,2,2,2-tetrafluoro-1-(4-methoxyphenyl)ethyl]benzoate.

Molecular Properties

• Compound Name: [4-[2-(4-acetylphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,2,2,2-tetrafluoro-1-(4-methoxyphenyl)ethyl]benzoate
• PubChem CID: 20730198
• Molecular Formula: C35H32F4O5
• Molecular Weight: 608.63 g/mol
• Exact Mass: 608.22
• IUPAC Name: [4-[2-(4-acetylphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,2,2,2-tetrafluoro-1-(4-methoxyphenyl)ethyl]benzoate
• SMILES: COc1ccc(C(F)(c2ccc(C(=O)Oc3ccc(C(C)(CCCO)c4ccc(C(C)=O)cc4)cc3)cc2)C(F)(F)F)cc1
• InChI: InChI=1S/C35H32F4O5/c1-23(41)24-5-9-26(10-6-24)33(2,21-4-22-40)27-13-19-31(20-14-27)44-32(42)25-7-11-28(12-8-25)34(36,35(37,38)39)29-15-17-30(43-3)18-16-29/h5-20,40H,4,21-22H2,1-3H3
• InChIKey: HSYBFKZVOXCKHP-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.63
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-acetylphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,2,2,2-tetrafluoro-1-(4-methoxyphenyl)ethyl]benzoate?

The IUPAC name of [4-[2-(4-acetylphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,2,2,2-tetrafluoro-1-(4-methoxyphenyl)ethyl]benzoate (CID 20730198) is [4-[2-(4-acetylphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,2,2,2-tetrafluoro-1-(4-methoxyphenyl)ethyl]benzoate.

What is the SMILES notation for [4-[2-(4-acetylphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,2,2,2-tetrafluoro-1-(4-methoxyphenyl)ethyl]benzoate?

The canonical SMILES for [4-[2-(4-acetylphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,2,2,2-tetrafluoro-1-(4-methoxyphenyl)ethyl]benzoate is COc1ccc(C(F)(c2ccc(C(=O)Oc3ccc(C(C)(CCCO)c4ccc(C(C)=O)cc4)cc3)cc2)C(F)(F)F)cc1.

What is the InChIKey of [4-[2-(4-acetylphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,2,2,2-tetrafluoro-1-(4-methoxyphenyl)ethyl]benzoate?

The InChIKey is HSYBFKZVOXCKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F4O5/c1-23(41)24-5-9-26(10-6-24)33(2,21-4-22-40)27-13-19-31(20-14-27)44-32(42)25-7-11-28(12-8-25)34(36,35(37,38)39)29-15-17-30(43-3)18-16-29/h5-20,40H,4,21-22H2,1-3H3.

What are the key properties of [4-[2-(4-acetylphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,2,2,2-tetrafluoro-1-(4-methoxyphenyl)ethyl]benzoate?

[4-[2-(4-acetylphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,2,2,2-tetrafluoro-1-(4-methoxyphenyl)ethyl]benzoate has a molecular weight of 608.63 g/mol, XLogP of 7.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(4-acetylphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[1,2,2,2-tetrafluoro-1-(4-methoxyphenyl)ethyl]benzoate is sourced from PubChem (CID 20730198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).