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

C30H32F2O — CID 139867180

IUPAC2-[3-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCOc1ccc(C#Cc2ccc(C3CCC4CC(/C=C/C)CCC4C3)cc2F)c(F)c1
InChIInChI=1S/C30H32F2O/c1-3-5-21-6-7-25-18-26(13-12-24(25)17-21)27-11-10-22(29(31)19-27)8-9-23-14-15-28(20-30(23)32)33-16-4-2/h3-5,10-11,14-15,19-21,24-26H,2,6-7,12-13,16-18H2,1H3/b5-3+
InChIKeyIXQQXZAKUZREJE-HWKANZROSA-N
MW446.58 g/mol
LogP7.81
Rot. Bonds5

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

2-[3-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139867180) has the molecular formula C30H32F2O and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[3-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139867180
Molecular FormulaC30H32F2O
Molecular Weight446.58 g/mol
Exact Mass446.24
IUPAC Name2-[3-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCOc1ccc(C#Cc2ccc(C3CCC4CC(/C=C/C)CCC4C3)cc2F)c(F)c1
InChIInChI=1S/C30H32F2O/c1-3-5-21-6-7-25-18-26(13-12-24(25)17-21)27-11-10-22(29(31)19-27)8-9-23-14-15-28(20-30(23)32)33-16-4-2/h3-5,10-11,14-15,19-21,24-26H,2,6-7,12-13,16-18H2,1H3/b5-3+
InChIKeyIXQQXZAKUZREJE-HWKANZROSA-N
XLogP7.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

2-[4-[2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868805
2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868546
2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867247
(2-fluoro-4-prop-2-enoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139866821
2-[4-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867822
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-prop-2-enoxyphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868787
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
2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867275
2-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867857
2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867505
2-[4-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-3-fluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868779

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]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-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139867180) is 2-[3-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]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-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]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-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCOc1ccc(C#Cc2ccc(C3CCC4CC(/C=C/C)CCC4C3)cc2F)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is IXQQXZAKUZREJE-HWKANZROSA-N. The full InChI is InChI=1S/C30H32F2O/c1-3-5-21-6-7-25-18-26(13-12-24(25)17-21)27-11-10-22(29(31)19-27)8-9-23-14-15-28(20-30(23)32)33-16-4-2/h3-5,10-11,14-15,19-21,24-26H,2,6-7,12-13,16-18H2,1H3/b5-3+.
What are the key properties of 2-[3-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[3-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 446.58 g/mol, XLogP of 7.81, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139867180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).