1-ethoxy-2,3-difluoro-4-[2-[2-fluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]ethyl]benzene

C29H35F3O — CID 118886096

About 1-ethoxy-2,3-difluoro-4-[2-[2-fluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]ethyl]benzene

1-ethoxy-2,3-difluoro-4-[2-[2-fluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]ethyl]benzene (PubChem CID 118886096) has the molecular formula C29H35F3O and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[2-[2-fluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]ethyl]benzene.

Molecular Properties

• Compound Name: 1-ethoxy-2,3-difluoro-4-[2-[2-fluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]ethyl]benzene
• PubChem CID: 118886096
• Molecular Formula: C29H35F3O
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.26
• IUPAC Name: 1-ethoxy-2,3-difluoro-4-[2-[2-fluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]ethyl]benzene
• SMILES: C/C=C/C1CCC(/C=C/CCc2ccc(CCc3ccc(OCC)c(F)c3F)c(F)c2)CC1
• InChI: InChI=1S/C29H35F3O/c1-3-7-21-10-12-22(13-11-21)8-5-6-9-23-14-15-24(26(30)20-23)16-17-25-18-19-27(33-4-2)29(32)28(25)31/h3,5,7-8,14-15,18-22H,4,6,9-13,16-17H2,1-2H3/b7-3+,8-5+
• InChIKey: ZAXJIPXZNXDJTE-IUMFQGNOSA-N
• XLogP: 8.16
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	8.16
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-ethoxy-2,3-difluoro-4-[2-[2-fluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]ethyl]benzene?

The IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-[2-fluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]ethyl]benzene (CID 118886096) is 1-ethoxy-2,3-difluoro-4-[2-[2-fluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]ethyl]benzene.

What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[2-[2-fluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]ethyl]benzene?

The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[2-[2-fluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]ethyl]benzene is C/C=C/C1CCC(/C=C/CCc2ccc(CCc3ccc(OCC)c(F)c3F)c(F)c2)CC1.

What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[2-[2-fluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]ethyl]benzene?

The InChIKey is ZAXJIPXZNXDJTE-IUMFQGNOSA-N. The full InChI is InChI=1S/C29H35F3O/c1-3-7-21-10-12-22(13-11-21)8-5-6-9-23-14-15-24(26(30)20-23)16-17-25-18-19-27(33-4-2)29(32)28(25)31/h3,5,7-8,14-15,18-22H,4,6,9-13,16-17H2,1-2H3/b7-3+,8-5+.

What are the key properties of 1-ethoxy-2,3-difluoro-4-[2-[2-fluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]ethyl]benzene?

1-ethoxy-2,3-difluoro-4-[2-[2-fluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]ethyl]benzene has a molecular weight of 456.59 g/mol, XLogP of 8.16, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxy-2,3-difluoro-4-[2-[2-fluoro-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]ethyl]benzene is sourced from PubChem (CID 118886096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).