5-[4-[(E)-1,1-difluoro-3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene

C38H42F6O — CID 58077382

About 5-[4-[(E)-1,1-difluoro-3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene

5-[4-[(E)-1,1-difluoro-3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene (PubChem CID 58077382) has the molecular formula C38H42F6O and a molecular weight of 628.74 g/mol. Its IUPAC name is 5-[4-[(E)-1,1-difluoro-3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[(E)-1,1-difluoro-3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
• PubChem CID: 58077382
• Molecular Formula: C38H42F6O
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.31
• IUPAC Name: 5-[4-[(E)-1,1-difluoro-3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
• SMILES: CCCCCC1CCC(C2CCC(c3ccc(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)CC2)CC1
• InChI: InChI=1S/C38H42F6O/c1-2-3-4-5-25-6-10-27(11-7-25)29-14-16-30(17-15-29)28-12-8-26(9-13-28)20-21-38(43,44)45-32-18-19-33(34(39)24-32)31-22-35(40)37(42)36(41)23-31/h8-9,12-13,18-25,27,29-30H,2-7,10-11,14-17H2,1H3/b21-20+
• InChIKey: DEQJAZMKSKZIGC-QZQOTICOSA-N
• XLogP: 12.26
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	12.26
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': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-1,1-difluoro-3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The IUPAC name of 5-[4-[(E)-1,1-difluoro-3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene (CID 58077382) is 5-[4-[(E)-1,1-difluoro-3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene.

What is the SMILES notation for 5-[4-[(E)-1,1-difluoro-3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The canonical SMILES for 5-[4-[(E)-1,1-difluoro-3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene is CCCCCC1CCC(C2CCC(c3ccc(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)CC2)CC1.

What is the InChIKey of 5-[4-[(E)-1,1-difluoro-3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The InChIKey is DEQJAZMKSKZIGC-QZQOTICOSA-N. The full InChI is InChI=1S/C38H42F6O/c1-2-3-4-5-25-6-10-27(11-7-25)29-14-16-30(17-15-29)28-12-8-26(9-13-28)20-21-38(43,44)45-32-18-19-33(34(39)24-32)31-22-35(40)37(42)36(41)23-31/h8-9,12-13,18-25,27,29-30H,2-7,10-11,14-17H2,1H3/b21-20+.

What are the key properties of 5-[4-[(E)-1,1-difluoro-3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?

5-[4-[(E)-1,1-difluoro-3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene has a molecular weight of 628.74 g/mol, XLogP of 12.26, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(E)-1,1-difluoro-3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 58077382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).