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

C33H38F2 — CID 139866327

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

2-[4-[2-(4-but-3-enylphenyl)ethynyl]-3,5-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139866327) has the molecular formula C33H38F2 and a molecular weight of 472.66 g/mol. Its IUPAC name is 2-[4-[2-(4-but-3-enylphenyl)ethynyl]-3,5-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[2-(4-but-3-enylphenyl)ethynyl]-3,5-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139866327
• Molecular Formula: C33H38F2
• Molecular Weight: 472.66 g/mol
• Exact Mass: 472.29
• IUPAC Name: 2-[4-[2-(4-but-3-enylphenyl)ethynyl]-3,5-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCc1ccc(C#Cc2c(F)cc(C3CCC4CC(CC/C=C/C)CCC4C3)cc2F)cc1
• InChI: InChI=1S/C33H38F2/c1-3-5-7-9-26-14-16-28-21-29(18-17-27(28)20-26)30-22-32(34)31(33(35)23-30)19-15-25-12-10-24(11-13-25)8-6-4-2/h3-5,10-13,22-23,26-29H,2,6-9,14,16-18,20-21H2,1H3/b5-3+
• InChIKey: ITVJRZRUZOKIPI-HWKANZROSA-N
• XLogP: 9.14
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.66
LogP ≤ 5	9.14
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-(4-but-3-enylphenyl)ethynyl]-3,5-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[2-(4-but-3-enylphenyl)ethynyl]-3,5-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139866327) is 2-[4-[2-(4-but-3-enylphenyl)ethynyl]-3,5-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-[2-(4-but-3-enylphenyl)ethynyl]-3,5-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCc1ccc(C#Cc2c(F)cc(C3CCC4CC(CC/C=C/C)CCC4C3)cc2F)cc1.

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

The InChIKey is ITVJRZRUZOKIPI-HWKANZROSA-N. The full InChI is InChI=1S/C33H38F2/c1-3-5-7-9-26-14-16-28-21-29(18-17-27(28)20-26)30-22-32(34)31(33(35)23-30)19-15-25-12-10-24(11-13-25)8-6-4-2/h3-5,10-13,22-23,26-29H,2,6-9,14,16-18,20-21H2,1H3/b5-3+.

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

2-[4-[2-(4-but-3-enylphenyl)ethynyl]-3,5-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 472.66 g/mol, XLogP of 9.14, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-but-3-enylphenyl)ethynyl]-3,5-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139866327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).