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

C31H37F3 — CID 139870390

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

2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139870390) has the molecular formula C31H37F3 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139870390
• Molecular Formula: C31H37F3
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.28
• IUPAC Name: 2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCC1CCC2CC(c3cc(F)c(-c4ccc(CC/C=C/C)c(F)c4)c(F)c3)CCC2C1
• InChI: InChI=1S/C31H37F3/c1-3-5-7-9-22-12-15-26(18-28(22)32)31-29(33)19-27(20-30(31)34)25-14-13-23-16-21(8-6-4-2)10-11-24(23)17-25/h3-5,12,15,18-21,23-25H,2,6-11,13-14,16-17H2,1H3/b5-3+
• InChIKey: KXZKTFUXLLOZKF-HWKANZROSA-N
• XLogP: 9.55
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139870390) is 2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCC1CCC2CC(c3cc(F)c(-c4ccc(CC/C=C/C)c(F)c4)c(F)c3)CCC2C1.

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

The InChIKey is KXZKTFUXLLOZKF-HWKANZROSA-N. The full InChI is InChI=1S/C31H37F3/c1-3-5-7-9-22-12-15-26(18-28(22)32)31-29(33)19-27(20-30(31)34)25-14-13-23-16-21(8-6-4-2)10-11-24(23)17-25/h3-5,12,15,18-21,23-25H,2,6-11,13-14,16-17H2,1H3/b5-3+.

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

2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 466.63 g/mol, XLogP of 9.55, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139870390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).