1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene

C32H41F5O — CID 118316648

About 1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene

1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 118316648) has the molecular formula C32H41F5O and a molecular weight of 536.67 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
• PubChem CID: 118316648
• Molecular Formula: C32H41F5O
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.31
• IUPAC Name: 1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
• SMILES: CCOc1ccc(-c2ccc(C3CCC(/C=C\CCCCCCCCCCF)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C32H41F5O/c1-2-38-28-21-20-27(31(36)32(28)37)26-19-18-25(29(34)30(26)35)24-16-14-23(15-17-24)13-11-9-7-5-3-4-6-8-10-12-22-33/h11,13,18-21,23-24H,2-10,12,14-17,22H2,1H3/b13-11-
• InChIKey: LDZRTKBWMVKEDX-QBFSEMIESA-N
• XLogP: 10.62
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	10.62
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?

The IUPAC name of 1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene (CID 118316648) is 1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

What is the SMILES notation for 1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?

The canonical SMILES for 1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene is CCOc1ccc(-c2ccc(C3CCC(/C=C\CCCCCCCCCCF)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of 1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?

The InChIKey is LDZRTKBWMVKEDX-QBFSEMIESA-N. The full InChI is InChI=1S/C32H41F5O/c1-2-38-28-21-20-27(31(36)32(28)37)26-19-18-25(29(34)30(26)35)24-16-14-23(15-17-24)13-11-9-7-5-3-4-6-8-10-12-22-33/h11,13,18-21,23-24H,2-10,12,14-17,22H2,1H3/b13-11-.

What are the key properties of 1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?

1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 536.67 g/mol, XLogP of 10.62, 15 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-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 118316648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).