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

C20H26F2O — CID 22384362

IUPAC2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC/C=C/C1CCC2CC(c3cc(F)c(OC)c(F)c3)CCC2C1
InChIInChI=1S/C20H26F2O/c1-3-4-13-5-6-15-10-16(8-7-14(15)9-13)17-11-18(21)20(23-2)19(22)12-17/h3-4,11-16H,5-10H2,1-2H3/b4-3+
InChIKeyBZEMRHZISKIWPJ-ONEGZZNKSA-N
MW320.42 g/mol
LogP5.85
Rot. Bonds3

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

2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22384362) has the molecular formula C20H26F2O and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID22384362
Molecular FormulaC20H26F2O
Molecular Weight320.42 g/mol
Exact Mass320.20
IUPAC Name2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC/C=C/C1CCC2CC(c3cc(F)c(OC)c(F)c3)CCC2C1
InChIInChI=1S/C20H26F2O/c1-3-4-13-5-6-15-10-16(8-7-14(15)9-13)17-11-18(21)20(23-2)19(22)12-17/h3-4,11-16H,5-10H2,1-2H3/b4-3+
InChIKeyBZEMRHZISKIWPJ-ONEGZZNKSA-N
XLogP5.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.42
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
(4aR,6R,8aR)-2-(4-but-2-enoxy-3,5-difluorophenyl)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 90721636
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867167
2-[3,5-difluoro-4-[2-(3-fluoro-4-methoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866710
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-[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-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870239
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-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868059
6-(3,5-difluoro-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 139838671
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22384362) is 2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/C1CCC2CC(c3cc(F)c(OC)c(F)c3)CCC2C1.
What is the InChIKey of 2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is BZEMRHZISKIWPJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H26F2O/c1-3-4-13-5-6-15-10-16(8-7-14(15)9-13)17-11-18(21)20(23-2)19(22)12-17/h3-4,11-16H,5-10H2,1-2H3/b4-3+.
What are the key properties of 2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 320.42 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-4-methoxyphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22384362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).