2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene

C30H44F2O — CID 20621725

About 2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene

2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene (PubChem CID 20621725) has the molecular formula C30H44F2O and a molecular weight of 458.68 g/mol. Its IUPAC name is 2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
• PubChem CID: 20621725
• Molecular Formula: C30H44F2O
• Molecular Weight: 458.68 g/mol
• Exact Mass: 458.34
• IUPAC Name: 2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
• SMILES: CCC/C=C/C1CCC(C2CCC(C3CCC(c4ccc(OC)c(F)c4F)CC3)CC2)CC1
• InChI: InChI=1S/C30H44F2O/c1-3-4-5-6-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-17-26(18-16-25)27-19-20-28(33-2)30(32)29(27)31/h5-6,19-26H,3-4,7-18H2,1-2H3/b6-5+
• InChIKey: GAZPJSCDJIPKOK-AATRIKPKSA-N
• XLogP: 9.22
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.68
LogP ≤ 5	9.22
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 2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene?

The IUPAC name of 2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene (CID 20621725) is 2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene.

What is the SMILES notation for 2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene?

The canonical SMILES for 2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene is CCC/C=C/C1CCC(C2CCC(C3CCC(c4ccc(OC)c(F)c4F)CC3)CC2)CC1.

What is the InChIKey of 2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene?

The InChIKey is GAZPJSCDJIPKOK-AATRIKPKSA-N. The full InChI is InChI=1S/C30H44F2O/c1-3-4-5-6-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-17-26(18-16-25)27-19-20-28(33-2)30(32)29(27)31/h5-6,19-26H,3-4,7-18H2,1-2H3/b6-5+.

What are the key properties of 2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene?

2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene has a molecular weight of 458.68 g/mol, XLogP of 9.22, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 20621725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).