1-[2,3-difluoro-4-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene

C30H35F5O — CID 123727793

About 1-[2,3-difluoro-4-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene

1-[2,3-difluoro-4-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 123727793) has the molecular formula C30H35F5O and a molecular weight of 506.60 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[2,3-difluoro-4-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
• PubChem CID: 123727793
• Molecular Formula: C30H35F5O
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.26
• IUPAC Name: 1-[2,3-difluoro-4-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
• SMILES: CCOc1ccc(-c2ccc(C3CCC(C4CCC(C=CCCF)CC4)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C30H35F5O/c1-2-36-26-17-16-25(29(34)30(26)35)24-15-14-23(27(32)28(24)33)22-12-10-21(11-13-22)20-8-6-19(7-9-20)5-3-4-18-31/h3,5,14-17,19-22H,2,4,6-13,18H2,1H3
• InChIKey: QAOODVVVCKOQLP-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	9.30
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-[2,3-difluoro-4-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?

The IUPAC name of 1-[2,3-difluoro-4-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene (CID 123727793) is 1-[2,3-difluoro-4-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

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

The canonical SMILES for 1-[2,3-difluoro-4-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene is CCOc1ccc(-c2ccc(C3CCC(C4CCC(C=CCCF)CC4)CC3)c(F)c2F)c(F)c1F.

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

The InChIKey is QAOODVVVCKOQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F5O/c1-2-36-26-17-16-25(29(34)30(26)35)24-15-14-23(27(32)28(24)33)22-12-10-21(11-13-22)20-8-6-19(7-9-20)5-3-4-18-31/h3,5,14-17,19-22H,2,4,6-13,18H2,1H3.

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

1-[2,3-difluoro-4-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 506.60 g/mol, XLogP of 9.30, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,3-difluoro-4-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 123727793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).