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

C29H30F2O — CID 139870286

IUPAC2-ethenyl-6-[2-fluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCOc1ccc(C#Cc2ccc(C3CCC4CC(C=C)CCC4C3)c(F)c2)cc1F
InChIInChI=1S/C29H30F2O/c1-3-15-32-29-14-9-22(18-28(29)31)6-5-21-8-13-26(27(30)17-21)25-12-11-23-16-20(4-2)7-10-24(23)19-25/h3-4,8-9,13-14,17-18,20,23-25H,1-2,7,10-12,15-16,19H2
InChIKeyRTEDVIIOTQJSMX-UHFFFAOYSA-N
MW432.55 g/mol
LogP7.42
Rot. Bonds5

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

2-ethenyl-6-[2-fluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139870286) has the molecular formula C29H30F2O and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-ethenyl-6-[2-fluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-ethenyl-6-[2-fluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139870286
Molecular FormulaC29H30F2O
Molecular Weight432.55 g/mol
Exact Mass432.23
IUPAC Name2-ethenyl-6-[2-fluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCOc1ccc(C#Cc2ccc(C3CCC4CC(C=C)CCC4C3)c(F)c2)cc1F
InChIInChI=1S/C29H30F2O/c1-3-15-32-29-14-9-22(18-28(29)31)6-5-21-8-13-26(27(30)17-21)25-12-11-23-16-20(4-2)7-10-24(23)19-25/h3-4,8-9,13-14,17-18,20,23-25H,1-2,7,10-12,15-16,19H2
InChIKeyRTEDVIIOTQJSMX-UHFFFAOYSA-N
XLogP7.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 57.42
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'}

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Related Compounds

2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]-2-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870635
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-[2,3-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868332
2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869029
2-[2,3-difluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869461
2-but-3-enyl-6-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868708
2-[2,3-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868679
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-[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-ethenyl-6-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870002
2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868639
(4-cyanophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate
CID 139869176

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-6-[2-fluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-ethenyl-6-[2-fluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139870286) is 2-ethenyl-6-[2-fluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-ethenyl-6-[2-fluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-ethenyl-6-[2-fluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCOc1ccc(C#Cc2ccc(C3CCC4CC(C=C)CCC4C3)c(F)c2)cc1F.
What is the InChIKey of 2-ethenyl-6-[2-fluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is RTEDVIIOTQJSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2O/c1-3-15-32-29-14-9-22(18-28(29)31)6-5-21-8-13-26(27(30)17-21)25-12-11-23-16-20(4-2)7-10-24(23)19-25/h3-4,8-9,13-14,17-18,20,23-25H,1-2,7,10-12,15-16,19H2.
What are the key properties of 2-ethenyl-6-[2-fluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-ethenyl-6-[2-fluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 432.55 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-6-[2-fluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139870286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).