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

C26H31F — CID 139868059

IUPAC2-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC/C=C/C1CCC2CC(c3ccc(-c4ccc(C)cc4)c(F)c3)CCC2C1
InChIInChI=1S/C26H31F/c1-3-4-19-7-10-22-16-23(12-11-21(22)15-19)24-13-14-25(26(27)17-24)20-8-5-18(2)6-9-20/h3-6,8-9,13-14,17,19,21-23H,7,10-12,15-16H2,1-2H3/b4-3+
InChIKeyOFLXSVBTKKSIPS-ONEGZZNKSA-N
MW362.53 g/mol
LogP7.68
Rot. Bonds3

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

2-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868059) has the molecular formula C26H31F and a molecular weight of 362.53 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139868059
Molecular FormulaC26H31F
Molecular Weight362.53 g/mol
Exact Mass362.24
IUPAC Name2-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC/C=C/C1CCC2CC(c3ccc(-c4ccc(C)cc4)c(F)c3)CCC2C1
InChIInChI=1S/C26H31F/c1-3-4-19-7-10-22-16-23(12-11-21(22)15-19)24-13-14-25(26(27)17-24)20-8-5-18(2)6-9-20/h3-6,8-9,13-14,17,19,21-23H,7,10-12,15-16H2,1-2H3/b4-3+
InChIKeyOFLXSVBTKKSIPS-ONEGZZNKSA-N
XLogP7.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.53
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870233
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869120
2-[4-(3,5-difluoro-4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870155
1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene
CID 54486923
2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384362
2-(3,5-difluoro-4-methylphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868610
2-[4-[2-(3,5-difluoro-4-methylphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867340
2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869134
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382930
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 77345350
[4-[4-[3-fluoro-4-(4-methylphenyl)phenyl]cyclohexyl]cyclohexyl]methylsilane
CID 137329327
2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868467

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868059) is 2-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/C1CCC2CC(c3ccc(-c4ccc(C)cc4)c(F)c3)CCC2C1.
What is the InChIKey of 2-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is OFLXSVBTKKSIPS-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H31F/c1-3-4-19-7-10-22-16-23(12-11-21(22)15-19)24-13-14-25(26(27)17-24)20-8-5-18(2)6-9-20/h3-6,8-9,13-14,17,19,21-23H,7,10-12,15-16H2,1-2H3/b4-3+.
What are the key properties of 2-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 362.53 g/mol, XLogP of 7.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).