[5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate

C31H26F2O3 — CID 145122040

About [5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate

[5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 145122040) has the molecular formula C31H26F2O3 and a molecular weight of 484.54 g/mol. Its IUPAC name is [5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate
• PubChem CID: 145122040
• Molecular Formula: C31H26F2O3
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.19
• IUPAC Name: [5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(-c4ccc(C)cc4)cc3F)cc2F)ccc1CO
• InChI: InChI=1S/C31H26F2O3/c1-19(2)31(35)36-18-26-14-23(8-9-25(26)17-34)27-13-11-24(16-30(27)33)28-12-10-22(15-29(28)32)21-6-4-20(3)5-7-21/h4-16,34H,1,17-18H2,2-3H3
• InChIKey: QYNOCPQDQJSNGJ-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate?

The IUPAC name of [5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate (CID 145122040) is [5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate?

The canonical SMILES for [5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(-c4ccc(C)cc4)cc3F)cc2F)ccc1CO.

What is the InChIKey of [5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate?

The InChIKey is QYNOCPQDQJSNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2O3/c1-19(2)31(35)36-18-26-14-23(8-9-25(26)17-34)27-13-11-24(16-30(27)33)28-12-10-22(15-29(28)32)21-6-4-20(3)5-7-21/h4-16,34H,1,17-18H2,2-3H3.

What are the key properties of [5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate?

[5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 484.54 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 145122040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).