6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene

C23H21F3O2 — CID 139861853

IUPAC6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene
SMILESC/C=C/COc1ccc2cc(OC(F)(F)c3ccc(CC)cc3)c(F)cc2c1
InChIInChI=1S/C23H21F3O2/c1-3-5-12-27-20-11-8-17-15-22(21(24)14-18(17)13-20)28-23(25,26)19-9-6-16(4-2)7-10-19/h3,5-11,13-15H,4,12H2,1-2H3/b5-3+
InChIKeyPIYQZNSCHRDLND-HWKANZROSA-N
MW386.41 g/mol
LogP6.62
Rot. Bonds7

About 6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene

6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene (PubChem CID 139861853) has the molecular formula C23H21F3O2 and a molecular weight of 386.41 g/mol. Its IUPAC name is 6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene.

Molecular Properties

Compound Name6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene
PubChem CID139861853
Molecular FormulaC23H21F3O2
Molecular Weight386.41 g/mol
Exact Mass386.15
IUPAC Name6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene
SMILESC/C=C/COc1ccc2cc(OC(F)(F)c3ccc(CC)cc3)c(F)cc2c1
InChIInChI=1S/C23H21F3O2/c1-3-5-12-27-20-11-8-17-15-22(21(24)14-18(17)13-20)28-23(25,26)19-9-6-16(4-2)7-10-19/h3,5-11,13-15H,4,12H2,1-2H3/b5-3+
InChIKeyPIYQZNSCHRDLND-HWKANZROSA-N
XLogP6.62
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 ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene?
The IUPAC name of 6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene (CID 139861853) is 6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene.
What is the SMILES notation for 6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene?
The canonical SMILES for 6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene is C/C=C/COc1ccc2cc(OC(F)(F)c3ccc(CC)cc3)c(F)cc2c1.
What is the InChIKey of 6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene?
The InChIKey is PIYQZNSCHRDLND-HWKANZROSA-N. The full InChI is InChI=1S/C23H21F3O2/c1-3-5-12-27-20-11-8-17-15-22(21(24)14-18(17)13-20)28-23(25,26)19-9-6-16(4-2)7-10-19/h3,5-11,13-15H,4,12H2,1-2H3/b5-3+.
What are the key properties of 6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene?
6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene has a molecular weight of 386.41 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene is sourced from PubChem (CID 139861853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).