1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene

C34H44F2O — CID 154607293

About 1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene

1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene (PubChem CID 154607293) has the molecular formula C34H44F2O and a molecular weight of 506.72 g/mol. Its IUPAC name is 1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene
• PubChem CID: 154607293
• Molecular Formula: C34H44F2O
• Molecular Weight: 506.72 g/mol
• Exact Mass: 506.34
• IUPAC Name: 1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene
• SMILES: C=CCCc1ccc(C2CCC(/C=C/C3CCC(c4ccc(OCCCC)c(F)c4F)CC3)CC2)cc1
• InChI: InChI=1S/C34H44F2O/c1-3-5-7-25-10-16-28(17-11-25)29-18-12-26(13-19-29)8-9-27-14-20-30(21-15-27)31-22-23-32(34(36)33(31)35)37-24-6-4-2/h3,8-11,16-17,22-23,26-27,29-30H,1,4-7,12-15,18-21,24H2,2H3/b9-8+
• InChIKey: DTMOSRQJIMDJHK-CMDGGOBGSA-N
• XLogP: 10.07
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.72
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene?

The IUPAC name of 1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene (CID 154607293) is 1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene.

What is the SMILES notation for 1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene?

The canonical SMILES for 1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene is C=CCCc1ccc(C2CCC(/C=C/C3CCC(c4ccc(OCCCC)c(F)c4F)CC3)CC2)cc1.

What is the InChIKey of 1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene?

The InChIKey is DTMOSRQJIMDJHK-CMDGGOBGSA-N. The full InChI is InChI=1S/C34H44F2O/c1-3-5-7-25-10-16-28(17-11-25)29-18-12-26(13-19-29)8-9-27-14-20-30(21-15-27)31-22-23-32(34(36)33(31)35)37-24-6-4-2/h3,8-11,16-17,22-23,26-27,29-30H,1,4-7,12-15,18-21,24H2,2H3/b9-8+.

What are the key properties of 1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene?

1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene has a molecular weight of 506.72 g/mol, XLogP of 10.07, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene is sourced from PubChem (CID 154607293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).