1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene

C34H44F2O — CID 118886192

About 1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene

1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 118886192) has the molecular formula C34H44F2O and a molecular weight of 506.72 g/mol. Its IUPAC name is 1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
• PubChem CID: 118886192
• Molecular Formula: C34H44F2O
• Molecular Weight: 506.72 g/mol
• Exact Mass: 506.34
• IUPAC Name: 1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
• SMILES: C=CCCC1CCC(/C=C/CCC2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)cc3)CC2)CC1
• InChI: InChI=1S/C34H44F2O/c1-3-5-8-25-11-13-26(14-12-25)9-6-7-10-27-15-17-28(18-16-27)29-19-21-30(22-20-29)31-23-24-32(37-4-2)34(36)33(31)35/h3,6,9,19-28H,1,4-5,7-8,10-18H2,2H3/b9-6+
• InChIKey: HRMHNDRIEHHZFE-RMKNXTFCSA-N
• XLogP: 10.41
• 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	10.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?

The IUPAC name of 1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene (CID 118886192) is 1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

What is the SMILES notation for 1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?

The canonical SMILES for 1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene is C=CCCC1CCC(/C=C/CCC2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)cc3)CC2)CC1.

What is the InChIKey of 1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?

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

What are the key properties of 1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?

1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 506.72 g/mol, XLogP of 10.41, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 118886192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).