2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene

C22H19F3O2 — CID 139863466

IUPAC2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene
SMILESC=CCCc1ccc(-c2c(OC(F)F)cc3cc(OC)ccc3c2F)cc1
InChIInChI=1S/C22H19F3O2/c1-3-4-5-14-6-8-15(9-7-14)20-19(27-22(24)25)13-16-12-17(26-2)10-11-18(16)21(20)23/h3,6-13,22H,1,4-5H2,2H3
InChIKeyURPDWWSHOKRBBJ-UHFFFAOYSA-N
MW372.39 g/mol
LogP6.37
Rot. Bonds7

About 2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene

2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene (PubChem CID 139863466) has the molecular formula C22H19F3O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene.

Molecular Properties

Compound Name2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene
PubChem CID139863466
Molecular FormulaC22H19F3O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene
SMILESC=CCCc1ccc(-c2c(OC(F)F)cc3cc(OC)ccc3c2F)cc1
InChIInChI=1S/C22H19F3O2/c1-3-4-5-14-6-8-15(9-7-14)20-19(27-22(24)25)13-16-12-17(26-2)10-11-18(16)21(20)23/h3,6-13,22H,1,4-5H2,2H3
InChIKeyURPDWWSHOKRBBJ-UHFFFAOYSA-N
XLogP6.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-propylnaphthalene
CID 139863755
6-but-2-enoxy-3-(difluoromethoxy)-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene
CID 139863150
3-(difluoromethoxy)-6-ethyl-1-fluoro-2-(4-prop-2-enoxyphenyl)naphthalene
CID 139863838
3-(difluoromethoxy)-1-fluoro-2-(4-prop-2-enoxyphenyl)-6-[(E)-prop-1-enyl]naphthalene
CID 139861326
6-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-2-prop-2-enoxynaphthalene
CID 139861394
2-but-3-enyl-3-(difluoromethoxy)-1-fluoro-6-(4-propylphenyl)naphthalene
CID 139860531
3-(difluoromethoxy)-6-ethoxy-2-(4-ethylphenyl)-1-fluoronaphthalene
CID 139862827
3-(difluoromethoxy)-2-(4-ethylphenyl)-1-fluoro-6-[(E)-prop-1-enyl]naphthalene
CID 139860896
3-(4-but-3-enylphenyl)-1,2-difluoro-7-methoxynaphthalene
CID 139860462
1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene
CID 139764185
3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene
CID 139862639
4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene
CID 139764168

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene?
The IUPAC name of 2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene (CID 139863466) is 2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene.
What is the SMILES notation for 2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene?
The canonical SMILES for 2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene is C=CCCc1ccc(-c2c(OC(F)F)cc3cc(OC)ccc3c2F)cc1.
What is the InChIKey of 2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene?
The InChIKey is URPDWWSHOKRBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O2/c1-3-4-5-14-6-8-15(9-7-14)20-19(27-22(24)25)13-16-12-17(26-2)10-11-18(16)21(20)23/h3,6-13,22H,1,4-5H2,2H3.
What are the key properties of 2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene?
2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene has a molecular weight of 372.39 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene is sourced from PubChem (CID 139863466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).