(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one

C31H32F2O — CID 155723467

About (Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one

(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one (PubChem CID 155723467) has the molecular formula C31H32F2O and a molecular weight of 458.59 g/mol. Its IUPAC name is (Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one.

Molecular Properties

• Compound Name: (Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one
• PubChem CID: 155723467
• Molecular Formula: C31H32F2O
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.24
• IUPAC Name: (Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one
• SMILES: C=C(Cc1cccc(-c2cccc(-c3cc(F)c(CC)c(CC)c3)c2F)c1C)/C(=C/C)C(C)=O
• InChI: InChI=1S/C31H32F2O/c1-7-22-17-24(18-30(32)26(22)9-3)28-14-11-15-29(31(28)33)27-13-10-12-23(20(27)5)16-19(4)25(8-2)21(6)34/h8,10-15,17-18H,4,7,9,16H2,1-3,5-6H3/b25-8-
• InChIKey: OMSAGWDFWMTPIN-JAHAZDFLSA-N
• XLogP: 8.37
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one?

The IUPAC name of (Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one (CID 155723467) is (Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one.

What is the SMILES notation for (Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one?

The canonical SMILES for (Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one is C=C(Cc1cccc(-c2cccc(-c3cc(F)c(CC)c(CC)c3)c2F)c1C)/C(=C/C)C(C)=O.

What is the InChIKey of (Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one?

The InChIKey is OMSAGWDFWMTPIN-JAHAZDFLSA-N. The full InChI is InChI=1S/C31H32F2O/c1-7-22-17-24(18-30(32)26(22)9-3)28-14-11-15-29(31(28)33)27-13-10-12-23(20(27)5)16-19(4)25(8-2)21(6)34/h8,10-15,17-18H,4,7,9,16H2,1-3,5-6H3/b25-8-.

What are the key properties of (Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one?

(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one has a molecular weight of 458.59 g/mol, XLogP of 8.37, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one is sourced from PubChem (CID 155723467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).