2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C30H33FO — CID 139867247

About 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139867247) has the molecular formula C30H33FO and a molecular weight of 428.59 g/mol. Its IUPAC name is 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139867247
• Molecular Formula: C30H33FO
• Molecular Weight: 428.59 g/mol
• Exact Mass: 428.25
• IUPAC Name: 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CC1CCC2CC(c3ccc(C#Cc4ccc(OC/C=C/C)cc4)c(F)c3)CCC2C1
• InChI: InChI=1S/C30H33FO/c1-3-5-18-32-29-16-8-23(9-17-29)7-10-24-12-13-28(21-30(24)31)27-15-14-25-19-22(4-2)6-11-26(25)20-27/h3-5,8-9,12-13,16-17,21-22,25-27H,2,6,11,14-15,18-20H2,1H3/b5-3+
• InChIKey: RUHGIGVISQZKIW-HWKANZROSA-N
• XLogP: 7.67
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.59
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139867247) is 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CC1CCC2CC(c3ccc(C#Cc4ccc(OC/C=C/C)cc4)c(F)c3)CCC2C1.

What is the InChIKey of 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is RUHGIGVISQZKIW-HWKANZROSA-N. The full InChI is InChI=1S/C30H33FO/c1-3-5-18-32-29-16-8-23(9-17-29)7-10-24-12-13-28(21-30(24)31)27-15-14-25-19-22(4-2)6-11-26(25)20-27/h3-5,8-9,12-13,16-17,21-22,25-27H,2,6,11,14-15,18-20H2,1H3/b5-3+.

What are the key properties of 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 428.59 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139867247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).