1-[4-[2,3-difluoro-4-[(Z)-prop-1-enoxy]phenyl]phenyl]-4-(4-ethylcyclohexyl)-2,3-difluorobenzene

C29H28F4O — CID 67730976

About 1-[4-[2,3-difluoro-4-[(Z)-prop-1-enoxy]phenyl]phenyl]-4-(4-ethylcyclohexyl)-2,3-difluorobenzene

1-[4-[2,3-difluoro-4-[(Z)-prop-1-enoxy]phenyl]phenyl]-4-(4-ethylcyclohexyl)-2,3-difluorobenzene (PubChem CID 67730976) has the molecular formula C29H28F4O and a molecular weight of 468.53 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-[(Z)-prop-1-enoxy]phenyl]phenyl]-4-(4-ethylcyclohexyl)-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-[2,3-difluoro-4-[(Z)-prop-1-enoxy]phenyl]phenyl]-4-(4-ethylcyclohexyl)-2,3-difluorobenzene
• PubChem CID: 67730976
• Molecular Formula: C29H28F4O
• Molecular Weight: 468.53 g/mol
• Exact Mass: 468.21
• IUPAC Name: 1-[4-[2,3-difluoro-4-[(Z)-prop-1-enoxy]phenyl]phenyl]-4-(4-ethylcyclohexyl)-2,3-difluorobenzene
• SMILES: C/C=C\Oc1ccc(-c2ccc(-c3ccc(C4CCC(CC)CC4)c(F)c3F)cc2)c(F)c1F
• InChI: InChI=1S/C29H28F4O/c1-3-17-34-25-16-15-24(28(32)29(25)33)21-11-9-20(10-12-21)23-14-13-22(26(30)27(23)31)19-7-5-18(4-2)6-8-19/h3,9-19H,4-8H2,1-2H3/b17-3-
• InChIKey: YAXDQXCWFATULK-YPEHOIGNSA-N
• XLogP: 9.17
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.53
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-difluoro-4-[(Z)-prop-1-enoxy]phenyl]phenyl]-4-(4-ethylcyclohexyl)-2,3-difluorobenzene?

The IUPAC name of 1-[4-[2,3-difluoro-4-[(Z)-prop-1-enoxy]phenyl]phenyl]-4-(4-ethylcyclohexyl)-2,3-difluorobenzene (CID 67730976) is 1-[4-[2,3-difluoro-4-[(Z)-prop-1-enoxy]phenyl]phenyl]-4-(4-ethylcyclohexyl)-2,3-difluorobenzene.

What is the SMILES notation for 1-[4-[2,3-difluoro-4-[(Z)-prop-1-enoxy]phenyl]phenyl]-4-(4-ethylcyclohexyl)-2,3-difluorobenzene?

The canonical SMILES for 1-[4-[2,3-difluoro-4-[(Z)-prop-1-enoxy]phenyl]phenyl]-4-(4-ethylcyclohexyl)-2,3-difluorobenzene is C/C=C\Oc1ccc(-c2ccc(-c3ccc(C4CCC(CC)CC4)c(F)c3F)cc2)c(F)c1F.

What is the InChIKey of 1-[4-[2,3-difluoro-4-[(Z)-prop-1-enoxy]phenyl]phenyl]-4-(4-ethylcyclohexyl)-2,3-difluorobenzene?

The InChIKey is YAXDQXCWFATULK-YPEHOIGNSA-N. The full InChI is InChI=1S/C29H28F4O/c1-3-17-34-25-16-15-24(28(32)29(25)33)21-11-9-20(10-12-21)23-14-13-22(26(30)27(23)31)19-7-5-18(4-2)6-8-19/h3,9-19H,4-8H2,1-2H3/b17-3-.

What are the key properties of 1-[4-[2,3-difluoro-4-[(Z)-prop-1-enoxy]phenyl]phenyl]-4-(4-ethylcyclohexyl)-2,3-difluorobenzene?

1-[4-[2,3-difluoro-4-[(Z)-prop-1-enoxy]phenyl]phenyl]-4-(4-ethylcyclohexyl)-2,3-difluorobenzene has a molecular weight of 468.53 g/mol, XLogP of 9.17, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,3-difluoro-4-[(Z)-prop-1-enoxy]phenyl]phenyl]-4-(4-ethylcyclohexyl)-2,3-difluorobenzene is sourced from PubChem (CID 67730976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).