3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene

C23H22F2O — CID 139861373

IUPAC3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene
SMILESCC=CCOc1ccc(-c2cc3ccc(CCC)cc3c(F)c2F)cc1
InChIInChI=1S/C23H22F2O/c1-3-5-13-26-19-11-9-17(10-12-19)21-15-18-8-7-16(6-4-2)14-20(18)22(24)23(21)25/h3,5,7-12,14-15H,4,6,13H2,1-2H3
InChIKeyWEXCZJDUAGUYOY-UHFFFAOYSA-N
MW352.42 g/mol
LogP6.69
Rot. Bonds6

About 3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene

3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene (PubChem CID 139861373) has the molecular formula C23H22F2O and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene.

Molecular Properties

Compound Name3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene
PubChem CID139861373
Molecular FormulaC23H22F2O
Molecular Weight352.42 g/mol
Exact Mass352.16
IUPAC Name3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene
SMILESCC=CCOc1ccc(-c2cc3ccc(CCC)cc3c(F)c2F)cc1
InChIInChI=1S/C23H22F2O/c1-3-5-13-26-19-11-9-17(10-12-19)21-15-18-8-7-16(6-4-2)14-20(18)22(24)23(21)25/h3,5,7-12,14-15H,4,6,13H2,1-2H3
InChIKeyWEXCZJDUAGUYOY-UHFFFAOYSA-N
XLogP6.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.42
LogP ≤ 56.69
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-but-2-enoxyphenyl)-6-propylnaphthalene
CID 139862237
3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene
CID 139861598
7-ethyl-1,2-difluoro-3-(4-propylphenyl)naphthalene
CID 139863141
7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene
CID 139863077
2-(4-ethoxyphenyl)-1-fluoro-6-[(E)-pent-3-enyl]naphthalene
CID 139861883
7-ethoxy-3-(4-ethylphenyl)-1,2-difluoronaphthalene
CID 139863236
2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene
CID 139863155
7-but-3-enyl-3-(4-ethylphenyl)-1,2-difluoronaphthalene
CID 139862852
2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene
CID 139864068
3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene
CID 139860462
3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene
CID 139860746
1,2-difluoro-3-pentyl-7-(4-prop-2-enoxyphenyl)naphthalene
CID 139861060

Frequently Asked Questions

What is the IUPAC name of 3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene?
The IUPAC name of 3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene (CID 139861373) is 3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene.
What is the SMILES notation for 3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene?
The canonical SMILES for 3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene is CC=CCOc1ccc(-c2cc3ccc(CCC)cc3c(F)c2F)cc1.
What is the InChIKey of 3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene?
The InChIKey is WEXCZJDUAGUYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2O/c1-3-5-13-26-19-11-9-17(10-12-19)21-15-18-8-7-16(6-4-2)14-20(18)22(24)23(21)25/h3,5,7-12,14-15H,4,6,13H2,1-2H3.
What are the key properties of 3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene?
3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene has a molecular weight of 352.42 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene is sourced from PubChem (CID 139861373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).