6-but-3-enyl-2-(4-ethenyl-2,6-difluorophenyl)-1,2,3,4-tetrahydronaphthalene

C22H22F2 — CID 139849251

IUPAC6-but-3-enyl-2-(4-ethenyl-2,6-difluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESC=CCCc1ccc2c(c1)CCC(c1c(F)cc(C=C)cc1F)C2
InChIInChI=1S/C22H22F2/c1-3-5-6-16-7-8-18-14-19(10-9-17(18)11-16)22-20(23)12-15(4-2)13-21(22)24/h3-4,7-8,11-13,19H,1-2,5-6,9-10,14H2
InChIKeyIBIGLYBQKQPEHU-UHFFFAOYSA-N
MW324.41 g/mol
LogP6.00
Rot. Bonds5

About 6-but-3-enyl-2-(4-ethenyl-2,6-difluorophenyl)-1,2,3,4-tetrahydronaphthalene

6-but-3-enyl-2-(4-ethenyl-2,6-difluorophenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139849251) has the molecular formula C22H22F2 and a molecular weight of 324.41 g/mol. Its IUPAC name is 6-but-3-enyl-2-(4-ethenyl-2,6-difluorophenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-but-3-enyl-2-(4-ethenyl-2,6-difluorophenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID139849251
Molecular FormulaC22H22F2
Molecular Weight324.41 g/mol
Exact Mass324.17
IUPAC Name6-but-3-enyl-2-(4-ethenyl-2,6-difluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESC=CCCc1ccc2c(c1)CCC(c1c(F)cc(C=C)cc1F)C2
InChIInChI=1S/C22H22F2/c1-3-5-6-16-7-8-18-14-19(10-9-17(18)11-16)22-20(23)12-15(4-2)13-21(22)24/h3-4,7-8,11-13,19H,1-2,5-6,9-10,14H2
InChIKeyIBIGLYBQKQPEHU-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.41
LogP ≤ 56.00
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

6-but-3-enyl-2-(2,6-difluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139849868
2-(4-but-3-enyl-2,6-difluorophenyl)-6-ethyl-1,2,3,4-tetrahydronaphthalene
CID 139847826
6-but-3-enyl-2-(4-ethenylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139849706
6-but-3-enyl-2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849781
2-(4-but-3-enyl-2,6-difluorophenyl)-7-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139848317
2-(4-but-3-enyl-2-fluorophenyl)-6-butyl-1,2,3,4-tetrahydronaphthalene
CID 139848528
2-(6-but-3-enyl-1,2,3,4-tetrahydronaphthalen-2-yl)-6-ethyl-1-fluoronaphthalene
CID 139848411
6-but-3-enyl-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849735
6-but-3-enyl-2-[4-(4-butylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849823
6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139848065
2-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-6-propyl-1,2,3,4-tetrahydronaphthalene
CID 139849018
2-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139847863

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-2-(4-ethenyl-2,6-difluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-but-3-enyl-2-(4-ethenyl-2,6-difluorophenyl)-1,2,3,4-tetrahydronaphthalene (CID 139849251) is 6-but-3-enyl-2-(4-ethenyl-2,6-difluorophenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-but-3-enyl-2-(4-ethenyl-2,6-difluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-but-3-enyl-2-(4-ethenyl-2,6-difluorophenyl)-1,2,3,4-tetrahydronaphthalene is C=CCCc1ccc2c(c1)CCC(c1c(F)cc(C=C)cc1F)C2.
What is the InChIKey of 6-but-3-enyl-2-(4-ethenyl-2,6-difluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is IBIGLYBQKQPEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2/c1-3-5-6-16-7-8-18-14-19(10-9-17(18)11-16)22-20(23)12-15(4-2)13-21(22)24/h3-4,7-8,11-13,19H,1-2,5-6,9-10,14H2.
What are the key properties of 6-but-3-enyl-2-(4-ethenyl-2,6-difluorophenyl)-1,2,3,4-tetrahydronaphthalene?
6-but-3-enyl-2-(4-ethenyl-2,6-difluorophenyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 324.41 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-2-(4-ethenyl-2,6-difluorophenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139849251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).