2-but-2-enoxy-3-(difluoromethoxy)-6-(4-ethylphenyl)-1-fluoronaphthalene

C23H21F3O2 — CID 139861606

IUPAC2-but-2-enoxy-3-(difluoromethoxy)-6-(4-ethylphenyl)-1-fluoronaphthalene
SMILESCC=CCOc1c(OC(F)F)cc2cc(-c3ccc(CC)cc3)ccc2c1F
InChIInChI=1S/C23H21F3O2/c1-3-5-12-27-22-20(28-23(25)26)14-18-13-17(10-11-19(18)21(22)24)16-8-6-15(4-2)7-9-16/h3,5-11,13-14,23H,4,12H2,1-2H3
InChIKeyWNNIGSLWXUAVPO-UHFFFAOYSA-N
MW386.41 g/mol
LogP6.76
Rot. Bonds7

About 2-but-2-enoxy-3-(difluoromethoxy)-6-(4-ethylphenyl)-1-fluoronaphthalene

2-but-2-enoxy-3-(difluoromethoxy)-6-(4-ethylphenyl)-1-fluoronaphthalene (PubChem CID 139861606) has the molecular formula C23H21F3O2 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-but-2-enoxy-3-(difluoromethoxy)-6-(4-ethylphenyl)-1-fluoronaphthalene.

Molecular Properties

Compound Name2-but-2-enoxy-3-(difluoromethoxy)-6-(4-ethylphenyl)-1-fluoronaphthalene
PubChem CID139861606
Molecular FormulaC23H21F3O2
Molecular Weight386.41 g/mol
Exact Mass386.15
IUPAC Name2-but-2-enoxy-3-(difluoromethoxy)-6-(4-ethylphenyl)-1-fluoronaphthalene
SMILESCC=CCOc1c(OC(F)F)cc2cc(-c3ccc(CC)cc3)ccc2c1F
InChIInChI=1S/C23H21F3O2/c1-3-5-12-27-22-20(28-23(25)26)14-18-13-17(10-11-19(18)21(22)24)16-8-6-15(4-2)7-9-16/h3,5-11,13-14,23H,4,12H2,1-2H3
InChIKeyWNNIGSLWXUAVPO-UHFFFAOYSA-N
XLogP6.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 56.76
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

6-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-2-prop-2-enoxynaphthalene
CID 139861394
3-(difluoromethoxy)-2-(4-ethylphenyl)-1-fluoro-6-[(E)-prop-1-enyl]naphthalene
CID 139860896
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)-6-ethoxy-2-(4-ethylphenyl)-1-fluoronaphthalene
CID 139862827
2-but-2-enoxy-6-(4-but-3-enylphenyl)-1-fluoronaphthalene
CID 139863269
2-but-3-enyl-3-(difluoromethoxy)-1-fluoro-6-(4-propylphenyl)naphthalene
CID 139860531
2-(difluoromethoxy)-6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-difluoronaphthalene
CID 139855298
3-(difluoromethoxy)-1-fluoro-2-(4-prop-2-enoxyphenyl)-6-[(E)-prop-1-enyl]naphthalene
CID 139861326
2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-propylnaphthalene
CID 139863755
1-(difluoromethoxy)-4-[4-(4-ethylphenyl)-2-fluorophenyl]-2-fluorobenzene
CID 67798587
1-(difluoromethoxy)-6-(4-ethylphenyl)-2-propylnaphthalene
CID 139863904

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enoxy-3-(difluoromethoxy)-6-(4-ethylphenyl)-1-fluoronaphthalene?
The IUPAC name of 2-but-2-enoxy-3-(difluoromethoxy)-6-(4-ethylphenyl)-1-fluoronaphthalene (CID 139861606) is 2-but-2-enoxy-3-(difluoromethoxy)-6-(4-ethylphenyl)-1-fluoronaphthalene.
What is the SMILES notation for 2-but-2-enoxy-3-(difluoromethoxy)-6-(4-ethylphenyl)-1-fluoronaphthalene?
The canonical SMILES for 2-but-2-enoxy-3-(difluoromethoxy)-6-(4-ethylphenyl)-1-fluoronaphthalene is CC=CCOc1c(OC(F)F)cc2cc(-c3ccc(CC)cc3)ccc2c1F.
What is the InChIKey of 2-but-2-enoxy-3-(difluoromethoxy)-6-(4-ethylphenyl)-1-fluoronaphthalene?
The InChIKey is WNNIGSLWXUAVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O2/c1-3-5-12-27-22-20(28-23(25)26)14-18-13-17(10-11-19(18)21(22)24)16-8-6-15(4-2)7-9-16/h3,5-11,13-14,23H,4,12H2,1-2H3.
What are the key properties of 2-but-2-enoxy-3-(difluoromethoxy)-6-(4-ethylphenyl)-1-fluoronaphthalene?
2-but-2-enoxy-3-(difluoromethoxy)-6-(4-ethylphenyl)-1-fluoronaphthalene has a molecular weight of 386.41 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enoxy-3-(difluoromethoxy)-6-(4-ethylphenyl)-1-fluoronaphthalene is sourced from PubChem (CID 139861606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).