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

C26H30F2 — CID 139870155

IUPAC2-[4-(3,5-difluoro-4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC/C=C/C1CCC2CC(c3ccc(-c4cc(F)c(C)c(F)c4)cc3)CCC2C1
InChIInChI=1S/C26H30F2/c1-3-4-18-5-6-23-14-22(12-11-21(23)13-18)19-7-9-20(10-8-19)24-15-25(27)17(2)26(28)16-24/h3-4,7-10,15-16,18,21-23H,5-6,11-14H2,1-2H3/b4-3+
InChIKeyNSWKHHABFSPODT-ONEGZZNKSA-N
MW380.52 g/mol
LogP7.82
Rot. Bonds3

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

2-[4-(3,5-difluoro-4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139870155) has the molecular formula C26H30F2 and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-[4-(3,5-difluoro-4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-(3,5-difluoro-4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139870155
Molecular FormulaC26H30F2
Molecular Weight380.52 g/mol
Exact Mass380.23
IUPAC Name2-[4-(3,5-difluoro-4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC/C=C/C1CCC2CC(c3ccc(-c4cc(F)c(C)c(F)c4)cc3)CCC2C1
InChIInChI=1S/C26H30F2/c1-3-4-18-5-6-23-14-22(12-11-21(23)13-18)19-7-9-20(10-8-19)24-15-25(27)17(2)26(28)16-24/h3-4,7-10,15-16,18,21-23H,5-6,11-14H2,1-2H3/b4-3+
InChIKeyNSWKHHABFSPODT-ONEGZZNKSA-N
XLogP7.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.52
LogP ≤ 57.82
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-[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-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868059
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
(3,5-difluoro-4-methylphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139867912
5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-1,3-difluoro-2-methylbenzene
CID 134236125
2-ethenyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870057
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
1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 70820945
2-(4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385090
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-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384362
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-difluoro-4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 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) is 2-[4-(3,5-difluoro-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-[4-(3,5-difluoro-4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-(3,5-difluoro-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(-c4cc(F)c(C)c(F)c4)cc3)CCC2C1.
What is the InChIKey of 2-[4-(3,5-difluoro-4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is NSWKHHABFSPODT-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H30F2/c1-3-4-18-5-6-23-14-22(12-11-21(23)13-18)19-7-9-20(10-8-19)24-15-25(27)17(2)26(28)16-24/h3-4,7-10,15-16,18,21-23H,5-6,11-14H2,1-2H3/b4-3+.
What are the key properties of 2-[4-(3,5-difluoro-4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-(3,5-difluoro-4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 380.52 g/mol, XLogP of 7.82, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-difluoro-4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139870155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).