[5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl 2-methylprop-2-enoate

C34H39FO5 — CID 145122332

About [5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl 2-methylprop-2-enoate

[5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 145122332) has the molecular formula C34H39FO5 and a molecular weight of 546.68 g/mol. Its IUPAC name is [5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl 2-methylprop-2-enoate
• PubChem CID: 145122332
• Molecular Formula: C34H39FO5
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.28
• IUPAC Name: [5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2F)ccc1OCCOCCO
• InChI: InChI=1S/C34H39FO5/c1-23(2)34(37)40-22-30-20-29(13-15-33(30)39-19-18-38-17-16-36)31-14-12-28(21-32(31)35)27-10-8-26(9-11-27)25-6-4-24(3)5-7-25/h8-15,20-21,24-25,36H,1,4-7,16-19,22H2,2-3H3
• InChIKey: NTCDCBCOPRGXPJ-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl 2-methylprop-2-enoate (CID 145122332) is [5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl 2-methylprop-2-enoate.

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

The canonical SMILES for [5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2F)ccc1OCCOCCO.

What is the InChIKey of [5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl 2-methylprop-2-enoate?

The InChIKey is NTCDCBCOPRGXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FO5/c1-23(2)34(37)40-22-30-20-29(13-15-33(30)39-19-18-38-17-16-36)31-14-12-28(21-32(31)35)27-10-8-26(9-11-27)25-6-4-24(3)5-7-25/h8-15,20-21,24-25,36H,1,4-7,16-19,22H2,2-3H3.

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

[5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 546.68 g/mol, XLogP of 7.46, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 145122332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).