4-[3-[3-(3,4-difluorophenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]-1,2-difluorobenzene

C40H54F4O — CID 67863612

About 4-[3-[3-(3,4-difluorophenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]-1,2-difluorobenzene

4-[3-[3-(3,4-difluorophenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]-1,2-difluorobenzene (PubChem CID 67863612) has the molecular formula C40H54F4O and a molecular weight of 626.86 g/mol. Its IUPAC name is 4-[3-[3-(3,4-difluorophenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]-1,2-difluorobenzene.

Molecular Properties

• Compound Name: 4-[3-[3-(3,4-difluorophenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]-1,2-difluorobenzene
• PubChem CID: 67863612
• Molecular Formula: C40H54F4O
• Molecular Weight: 626.86 g/mol
• Exact Mass: 626.41
• IUPAC Name: 4-[3-[3-(3,4-difluorophenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]-1,2-difluorobenzene
• SMILES: CCCCCC1CCC(C(=CCOCC=C(c2ccc(F)c(F)c2)C2CCC(CCCCC)CC2)c2ccc(F)c(F)c2)CC1
• InChI: InChI=1S/C40H54F4O/c1-3-5-7-9-29-11-15-31(16-12-29)35(33-19-21-37(41)39(43)27-33)23-25-45-26-24-36(34-20-22-38(42)40(44)28-34)32-17-13-30(14-18-32)10-8-6-4-2/h19-24,27-32H,3-18,25-26H2,1-2H3
• InChIKey: SVEHDOGZHFTSOF-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.86
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3,4-difluorophenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]-1,2-difluorobenzene?

The IUPAC name of 4-[3-[3-(3,4-difluorophenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]-1,2-difluorobenzene (CID 67863612) is 4-[3-[3-(3,4-difluorophenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]-1,2-difluorobenzene.

What is the SMILES notation for 4-[3-[3-(3,4-difluorophenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]-1,2-difluorobenzene?

The canonical SMILES for 4-[3-[3-(3,4-difluorophenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]-1,2-difluorobenzene is CCCCCC1CCC(C(=CCOCC=C(c2ccc(F)c(F)c2)C2CCC(CCCCC)CC2)c2ccc(F)c(F)c2)CC1.

What is the InChIKey of 4-[3-[3-(3,4-difluorophenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]-1,2-difluorobenzene?

The InChIKey is SVEHDOGZHFTSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54F4O/c1-3-5-7-9-29-11-15-31(16-12-29)35(33-19-21-37(41)39(43)27-33)23-25-45-26-24-36(34-20-22-38(42)40(44)28-34)32-17-13-30(14-18-32)10-8-6-4-2/h19-24,27-32H,3-18,25-26H2,1-2H3.

What are the key properties of 4-[3-[3-(3,4-difluorophenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]-1,2-difluorobenzene?

4-[3-[3-(3,4-difluorophenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]-1,2-difluorobenzene has a molecular weight of 626.86 g/mol, XLogP of 12.50, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(3,4-difluorophenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]-1,2-difluorobenzene is sourced from PubChem (CID 67863612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).