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

C29H32F2 — CID 139867630

IUPAC2-[4-[2-(3,4-difluorophenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC/C=C/CCC1CCC2CC(c3ccc(C#Cc4ccc(F)c(F)c4)cc3)CCC2C1
InChIInChI=1S/C29H32F2/c1-2-3-4-5-22-10-14-27-20-26(16-15-25(27)18-22)24-12-8-21(9-13-24)6-7-23-11-17-28(30)29(31)19-23/h2-3,8-9,11-13,17,19,22,25-27H,4-5,10,14-16,18,20H2,1H3/b3-2+
InChIKeyLLFXERPVXDQQNU-NSCUHMNNSA-N
MW418.57 g/mol
LogP8.02
Rot. Bonds4

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

2-[4-[2-(3,4-difluorophenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139867630) has the molecular formula C29H32F2 and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-[4-[2-(3,4-difluorophenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-[2-(3,4-difluorophenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139867630
Molecular FormulaC29H32F2
Molecular Weight418.57 g/mol
Exact Mass418.25
IUPAC Name2-[4-[2-(3,4-difluorophenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC/C=C/CCC1CCC2CC(c3ccc(C#Cc4ccc(F)c(F)c4)cc3)CCC2C1
InChIInChI=1S/C29H32F2/c1-2-3-4-5-22-10-14-27-20-26(16-15-25(27)18-22)24-12-8-21(9-13-24)6-7-23-11-17-28(30)29(31)19-23/h2-3,8-9,11-13,17,19,22,25-27H,4-5,10,14-16,18,20H2,1H3/b3-2+
InChIKeyLLFXERPVXDQQNU-NSCUHMNNSA-N
XLogP8.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869493
2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866440
2-[4-[2-(3,5-difluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868568
2-[4-(3,4-difluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867612
2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868056
2-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867265
2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866766
2-[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867685
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
2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384203
2-[4-(3-fluoro-4-methylphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868155
2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868887

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-difluorophenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[4-[2-(3,4-difluorophenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139867630) is 2-[4-[2-(3,4-difluorophenyl)ethynyl]phenyl]-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-(3,4-difluorophenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-[2-(3,4-difluorophenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/CCC1CCC2CC(c3ccc(C#Cc4ccc(F)c(F)c4)cc3)CCC2C1.
What is the InChIKey of 2-[4-[2-(3,4-difluorophenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is LLFXERPVXDQQNU-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H32F2/c1-2-3-4-5-22-10-14-27-20-26(16-15-25(27)18-22)24-12-8-21(9-13-24)6-7-23-11-17-28(30)29(31)19-23/h2-3,8-9,11-13,17,19,22,25-27H,4-5,10,14-16,18,20H2,1H3/b3-2+.
What are the key properties of 2-[4-[2-(3,4-difluorophenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-[2-(3,4-difluorophenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 418.57 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-difluorophenyl)ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139867630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).