1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene

C34H37F — CID 139876196

About 1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene

1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene (PubChem CID 139876196) has the molecular formula C34H37F and a molecular weight of 464.67 g/mol. Its IUPAC name is 1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene
• PubChem CID: 139876196
• Molecular Formula: C34H37F
• Molecular Weight: 464.67 g/mol
• Exact Mass: 464.29
• IUPAC Name: 1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene
• SMILES: C=CCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(CC/C=C/C)cc4)ccc3c2)CC1
• InChI: InChI=1S/C34H37F/c1-3-5-6-8-27-11-15-29(16-12-27)19-21-31-22-23-32-25-30(20-24-33(32)34(31)35)18-17-28-13-9-26(7-4-2)10-14-28/h3-5,11-12,15-16,20,22-26,28H,2,6-10,13-14,17-18H2,1H3/b5-3+
• InChIKey: LTIJETGLXYCWHZ-HWKANZROSA-N
• XLogP: 9.20
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.67
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene?

The IUPAC name of 1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene (CID 139876196) is 1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene.

What is the SMILES notation for 1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene?

The canonical SMILES for 1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene is C=CCC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(CC/C=C/C)cc4)ccc3c2)CC1.

What is the InChIKey of 1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene?

The InChIKey is LTIJETGLXYCWHZ-HWKANZROSA-N. The full InChI is InChI=1S/C34H37F/c1-3-5-6-8-27-11-15-29(16-12-27)19-21-31-22-23-32-25-30(20-24-33(32)34(31)35)18-17-28-13-9-26(7-4-2)10-14-28/h3-5,11-12,15-16,20,22-26,28H,2,6-10,13-14,17-18H2,1H3/b5-3+.

What are the key properties of 1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene?

1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene has a molecular weight of 464.67 g/mol, XLogP of 9.20, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene is sourced from PubChem (CID 139876196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).