1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene

C31H32ClF — CID 59257436

About 1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene

1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene (PubChem CID 59257436) has the molecular formula C31H32ClF and a molecular weight of 459.05 g/mol. Its IUPAC name is 1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene.

Molecular Properties

• Compound Name: 1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene
• PubChem CID: 59257436
• Molecular Formula: C31H32ClF
• Molecular Weight: 459.05 g/mol
• Exact Mass: 458.22
• IUPAC Name: 1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene
• SMILES: CC/C=C/C1CC=C(c2ccc(-c3ccc(-c4ccc(CCC)cc4)cc3)c(Cl)c2F)CC1
• InChI: InChI=1S/C31H32ClF/c1-3-5-7-23-10-14-27(15-11-23)29-21-20-28(30(32)31(29)33)26-18-16-25(17-19-26)24-12-8-22(6-4-2)9-13-24/h5,7-9,12-14,16-21,23H,3-4,6,10-11,15H2,1-2H3/b7-5+
• InChIKey: NCKDSDUWXGVZLB-FNORWQNLSA-N
• XLogP: 9.92
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.05
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene?

The IUPAC name of 1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene (CID 59257436) is 1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene.

What is the SMILES notation for 1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene?

The canonical SMILES for 1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene is CC/C=C/C1CC=C(c2ccc(-c3ccc(-c4ccc(CCC)cc4)cc3)c(Cl)c2F)CC1.

What is the InChIKey of 1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene?

The InChIKey is NCKDSDUWXGVZLB-FNORWQNLSA-N. The full InChI is InChI=1S/C31H32ClF/c1-3-5-7-23-10-14-27(15-11-23)29-21-20-28(30(32)31(29)33)26-18-16-25(17-19-26)24-12-8-22(6-4-2)9-13-24/h5,7-9,12-14,16-21,23H,3-4,6,10-11,15H2,1-2H3/b7-5+.

What are the key properties of 1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene?

1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene has a molecular weight of 459.05 g/mol, XLogP of 9.92, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(E)-but-1-enyl]cyclohexen-1-yl]-3-chloro-2-fluoro-4-[4-(4-propylphenyl)phenyl]benzene is sourced from PubChem (CID 59257436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).