3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene

C21H18F2O — CID 139860462

IUPAC3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene
SMILESC=CCCc1ccc(-c2cc3ccc(OC)cc3c(F)c2F)cc1
InChIInChI=1S/C21H18F2O/c1-3-4-5-14-6-8-15(9-7-14)18-12-16-10-11-17(24-2)13-19(16)21(23)20(18)22/h3,6-13H,1,4-5H2,2H3
InChIKeyCQVWPMBFGHVFBP-UHFFFAOYSA-N
MW324.37 g/mol
LogP5.91
Rot. Bonds5

About 3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene

3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene (PubChem CID 139860462) has the molecular formula C21H18F2O and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene.

Molecular Properties

Compound Name3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene
PubChem CID139860462
Molecular FormulaC21H18F2O
Molecular Weight324.37 g/mol
Exact Mass324.13
IUPAC Name3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene
SMILESC=CCCc1ccc(-c2cc3ccc(OC)cc3c(F)c2F)cc1
InChIInChI=1S/C21H18F2O/c1-3-4-5-14-6-8-15(9-7-14)18-12-16-10-11-17(24-2)13-19(16)21(23)20(18)22/h3,6-13H,1,4-5H2,2H3
InChIKeyCQVWPMBFGHVFBP-UHFFFAOYSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.37
LogP ≤ 55.91
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

7-but-3-enyl-3-(4-ethylphenyl)-1,2-difluoronaphthalene
CID 139862852
7-but-3-enyl-3-(4-but-3-enylphenyl)-1,2,8-trifluoronaphthalene
CID 139861232
2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene
CID 139863466
7-ethoxy-3-(4-ethylphenyl)-1,2-difluoronaphthalene
CID 139863236
3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene
CID 139861474
7-ethyl-1,2-difluoro-3-(4-propylphenyl)naphthalene
CID 139863141
3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene
CID 139861373
1-(4-but-3-enylphenyl)-4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2,3-difluorobenzene
CID 118592670
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
1,2-difluoro-7-(4-methoxyphenyl)-3-propylnaphthalene
CID 139863571
6-(4-but-3-enylphenyl)-1-fluoro-2-(trifluoromethyl)naphthalene
CID 139855517
6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139875498

Frequently Asked Questions

What is the IUPAC name of 3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene?
The IUPAC name of 3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene (CID 139860462) is 3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene.
What is the SMILES notation for 3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene?
The canonical SMILES for 3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene is C=CCCc1ccc(-c2cc3ccc(OC)cc3c(F)c2F)cc1.
What is the InChIKey of 3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene?
The InChIKey is CQVWPMBFGHVFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O/c1-3-4-5-14-6-8-15(9-7-14)18-12-16-10-11-17(24-2)13-19(16)21(23)20(18)22/h3,6-13H,1,4-5H2,2H3.
What are the key properties of 3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene?
3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene has a molecular weight of 324.37 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene is sourced from PubChem (CID 139860462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).