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

C30H36F2O — CID 139867874

IUPAC2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCOc1ccc(-c2ccc(C3CCC4CC(CC/C=C/C)CCC4C3)c(F)c2)c(F)c1
InChIInChI=1S/C30H36F2O/c1-3-5-6-7-21-8-9-23-18-24(11-10-22(23)17-21)27-14-12-25(19-29(27)31)28-15-13-26(20-30(28)32)33-16-4-2/h3-5,12-15,19-24H,2,6-11,16-18H2,1H3/b5-3+
InChIKeyXEPYJTZHLNVWRI-HWKANZROSA-N
MW450.61 g/mol
LogP8.85
Rot. Bonds8

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

2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139867874) has the molecular formula C30H36F2O and a molecular weight of 450.61 g/mol. Its IUPAC name is 2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139867874
Molecular FormulaC30H36F2O
Molecular Weight450.61 g/mol
Exact Mass450.27
IUPAC Name2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCOc1ccc(-c2ccc(C3CCC4CC(CC/C=C/C)CCC4C3)c(F)c2)c(F)c1
InChIInChI=1S/C30H36F2O/c1-3-5-6-7-21-8-9-23-18-24(11-10-22(23)17-21)27-14-12-25(19-29(27)31)28-15-13-26(20-30(28)32)33-16-4-2/h3-5,12-15,19-24H,2,6-11,16-18H2,1H3/b5-3+
InChIKeyXEPYJTZHLNVWRI-HWKANZROSA-N
XLogP8.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 58.85
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-(2-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870658
2-[2-fluoro-4-(4-methoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867684
2-[4-[2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866748
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-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870497
2-[4-[4-(difluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868687
2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868639
2-[4-(3,4-difluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867612
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869071
2-[4-(3,5-difluoro-4-methoxyphenyl)-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868607
2-but-3-enyl-6-[4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867864
2-fluoro-4-[2-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]benzonitrile
CID 139870646

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139867874) is 2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCOc1ccc(-c2ccc(C3CCC4CC(CC/C=C/C)CCC4C3)c(F)c2)c(F)c1.
What is the InChIKey of 2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is XEPYJTZHLNVWRI-HWKANZROSA-N. The full InChI is InChI=1S/C30H36F2O/c1-3-5-6-7-21-8-9-23-18-24(11-10-22(23)17-21)27-14-12-25(19-29(27)31)28-15-13-26(20-30(28)32)33-16-4-2/h3-5,12-15,19-24H,2,6-11,16-18H2,1H3/b5-3+.
What are the key properties of 2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 450.61 g/mol, XLogP of 8.85, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139867874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).