2-[4-[2-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C32H34F4 — CID 139870278

About 2-[4-[2-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[2-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139870278) has the molecular formula C32H34F4 and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[4-[2-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[2-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139870278
• Molecular Formula: C32H34F4
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.26
• IUPAC Name: 2-[4-[2-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/CCc1ccc(C#Cc2ccc(C3CCC4CC(/C=C/C)CCC4C3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C32H34F4/c1-3-5-6-8-22-11-12-23(30(34)29(22)33)13-14-24-17-18-28(32(36)31(24)35)27-16-15-25-19-21(7-4-2)9-10-26(25)20-27/h3-5,7,11-12,17-18,21,25-27H,6,8-10,15-16,19-20H2,1-2H3/b5-3+,7-4+
• InChIKey: LSHIKEUVJFPDTR-HJIKTHEYSA-N
• XLogP: 9.03
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[2-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139870278) is 2-[4-[2-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[4-[2-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-[2-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/CCc1ccc(C#Cc2ccc(C3CCC4CC(/C=C/C)CCC4C3)c(F)c2F)c(F)c1F.

What is the InChIKey of 2-[4-[2-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is LSHIKEUVJFPDTR-HJIKTHEYSA-N. The full InChI is InChI=1S/C32H34F4/c1-3-5-6-8-22-11-12-23(30(34)29(22)33)13-14-24-17-18-28(32(36)31(24)35)27-16-15-25-19-21(7-4-2)9-10-26(25)20-27/h3-5,7,11-12,17-18,21,25-27H,6,8-10,15-16,19-20H2,1-2H3/b5-3+,7-4+.

What are the key properties of 2-[4-[2-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[4-[2-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 494.62 g/mol, XLogP of 9.03, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139870278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).