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

C29H32F2 — CID 139869864

IUPAC2-but-3-enyl-6-[3-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCC1CCC2CC(c3ccc(C#Cc4ccc(C)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C29H32F2/c1-3-4-5-21-9-11-25-18-26(15-14-24(25)16-21)27-13-12-23(29(31)19-27)10-8-22-7-6-20(2)28(30)17-22/h3,6-7,12-13,17,19,21,24-26H,1,4-5,9,11,14-16,18H2,2H3
InChIKeyMZCCSKBQKQXKGI-UHFFFAOYSA-N
MW418.57 g/mol
LogP7.94
Rot. Bonds4

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

2-but-3-enyl-6-[3-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139869864) has the molecular formula C29H32F2 and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-but-3-enyl-6-[3-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-but-3-enyl-6-[3-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139869864
Molecular FormulaC29H32F2
Molecular Weight418.57 g/mol
Exact Mass418.25
IUPAC Name2-but-3-enyl-6-[3-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCC1CCC2CC(c3ccc(C#Cc4ccc(C)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C29H32F2/c1-3-4-5-21-9-11-25-18-26(15-14-24(25)16-21)27-13-12-23(29(31)19-27)10-8-22-7-6-20(2)28(30)17-22/h3,6-7,12-13,17,19,21,24-26H,1,4-5,9,11,14-16,18H2,2H3
InChIKeyMZCCSKBQKQXKGI-UHFFFAOYSA-N
XLogP7.94
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 ≤ 57.94
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'}

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Related Compounds

2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869651
2-but-3-enyl-6-[4-[2-(2,3-difluoro-4-methylphenyl)ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868706
2-but-3-enyl-6-[3-fluoro-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870181
2-but-3-enyl-6-[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868741
2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867275
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
2-but-3-enyl-6-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867423
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-but-3-enyl-6-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868708
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-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870045
2-but-3-enyl-6-[3,5-difluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869402

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-6-[3-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-but-3-enyl-6-[3-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139869864) is 2-but-3-enyl-6-[3-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-but-3-enyl-6-[3-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-but-3-enyl-6-[3-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCC1CCC2CC(c3ccc(C#Cc4ccc(C)c(F)c4)c(F)c3)CCC2C1.
What is the InChIKey of 2-but-3-enyl-6-[3-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is MZCCSKBQKQXKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2/c1-3-4-5-21-9-11-25-18-26(15-14-24(25)16-21)27-13-12-23(29(31)19-27)10-8-22-7-6-20(2)28(30)17-22/h3,6-7,12-13,17,19,21,24-26H,1,4-5,9,11,14-16,18H2,2H3.
What are the key properties of 2-but-3-enyl-6-[3-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-but-3-enyl-6-[3-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 418.57 g/mol, XLogP of 7.94, 4 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-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139869864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).