2-but-3-enyl-6-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C27H30F4 — CID 139867900

IUPAC2-but-3-enyl-6-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCC1CCC2CC(c3cc(F)c(-c4cc(F)c(C)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C27H30F4/c1-3-4-5-17-6-7-19-11-20(9-8-18(19)10-17)21-12-25(30)27(26(31)13-21)22-14-23(28)16(2)24(29)15-22/h3,12-15,17-20H,1,4-11H2,2H3
InChIKeyUMYQGTGLFLWJQH-UHFFFAOYSA-N
MW430.53 g/mol
LogP8.48
Rot. Bonds5

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

2-but-3-enyl-6-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139867900) has the molecular formula C27H30F4 and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-but-3-enyl-6-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-but-3-enyl-6-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139867900
Molecular FormulaC27H30F4
Molecular Weight430.53 g/mol
Exact Mass430.23
IUPAC Name2-but-3-enyl-6-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCCC1CCC2CC(c3cc(F)c(-c4cc(F)c(C)c(F)c4)c(F)c3)CCC2C1
InChIInChI=1S/C27H30F4/c1-3-4-5-17-6-7-19-11-20(9-8-18(19)10-17)21-12-25(30)27(26(31)13-21)22-14-23(28)16(2)24(29)15-22/h3,12-15,17-20H,1,4-11H2,2H3
InChIKeyUMYQGTGLFLWJQH-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 58.48
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-but-3-enyl-6-[3,5-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869244
2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869371
2-but-3-enyl-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869372
2-but-3-enyl-6-[3,5-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869738
2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870390
2-but-3-enyl-6-(4-ethyl-3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383347
(2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809660
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866848
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
(2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808948
(2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 21032732
2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385286

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-6-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-but-3-enyl-6-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139867900) is 2-but-3-enyl-6-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-but-3-enyl-6-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-but-3-enyl-6-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCC1CCC2CC(c3cc(F)c(-c4cc(F)c(C)c(F)c4)c(F)c3)CCC2C1.
What is the InChIKey of 2-but-3-enyl-6-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is UMYQGTGLFLWJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4/c1-3-4-5-17-6-7-19-11-20(9-8-18(19)10-17)21-12-25(30)27(26(31)13-21)22-14-23(28)16(2)24(29)15-22/h3,12-15,17-20H,1,4-11H2,2H3.
What are the key properties of 2-but-3-enyl-6-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-but-3-enyl-6-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 430.53 g/mol, XLogP of 8.48, 5 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-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139867900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).