[(E)-3-[5-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enyl] 2-methylprop-2-enoate

C33H35FO3 — CID 134193437

About [(E)-3-[5-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enyl] 2-methylprop-2-enoate

[(E)-3-[5-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enyl] 2-methylprop-2-enoate (PubChem CID 134193437) has the molecular formula C33H35FO3 and a molecular weight of 498.64 g/mol. Its IUPAC name is [(E)-3-[5-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [(E)-3-[5-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enyl] 2-methylprop-2-enoate
• PubChem CID: 134193437
• Molecular Formula: C33H35FO3
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.26
• IUPAC Name: [(E)-3-[5-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC/C=C/c1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2F)ccc1/C=C/CO
• InChI: InChI=1S/C33H35FO3/c1-4-5-6-9-25-12-14-27(15-13-25)29-18-19-31(32(34)23-29)30-17-16-26(10-7-20-35)28(22-30)11-8-21-37-33(36)24(2)3/h7-8,10-19,22-23,35H,2,4-6,9,20-21H2,1,3H3/b10-7+,11-8+
• InChIKey: NKJRDWUKVAJXIE-AMMQDNIMSA-N
• XLogP: 8.03
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 [(E)-3-[5-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enyl] 2-methylprop-2-enoate?

The IUPAC name of [(E)-3-[5-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enyl] 2-methylprop-2-enoate (CID 134193437) is [(E)-3-[5-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enyl] 2-methylprop-2-enoate.

What is the SMILES notation for [(E)-3-[5-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enyl] 2-methylprop-2-enoate?

The canonical SMILES for [(E)-3-[5-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC/C=C/c1cc(-c2ccc(-c3ccc(CCCCC)cc3)cc2F)ccc1/C=C/CO.

What is the InChIKey of [(E)-3-[5-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enyl] 2-methylprop-2-enoate?

The InChIKey is NKJRDWUKVAJXIE-AMMQDNIMSA-N. The full InChI is InChI=1S/C33H35FO3/c1-4-5-6-9-25-12-14-27(15-13-25)29-18-19-31(32(34)23-29)30-17-16-26(10-7-20-35)28(22-30)11-8-21-37-33(36)24(2)3/h7-8,10-19,22-23,35H,2,4-6,9,20-21H2,1,3H3/b10-7+,11-8+.

What are the key properties of [(E)-3-[5-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enyl] 2-methylprop-2-enoate?

[(E)-3-[5-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enyl] 2-methylprop-2-enoate has a molecular weight of 498.64 g/mol, XLogP of 8.03, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-[5-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134193437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).