6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene

C23H18F6O3 — CID 139856337

IUPAC6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
SMILESCC=CCOc1ccc(C(F)(F)Oc2ccc3c(F)c(OCC(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C23H18F6O3/c1-2-3-12-30-17-7-5-16(6-8-17)23(28,29)32-18-9-10-19-15(13-18)4-11-20(21(19)24)31-14-22(25,26)27/h2-11,13H,12,14H2,1H3
InChIKeyVXDXBCQKRIJVIG-UHFFFAOYSA-N
MW456.38 g/mol
LogP7.00
Rot. Bonds8

About 6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene

6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene (PubChem CID 139856337) has the molecular formula C23H18F6O3 and a molecular weight of 456.38 g/mol. Its IUPAC name is 6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene.

Molecular Properties

Compound Name6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
PubChem CID139856337
Molecular FormulaC23H18F6O3
Molecular Weight456.38 g/mol
Exact Mass456.12
IUPAC Name6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
SMILESCC=CCOc1ccc(C(F)(F)Oc2ccc3c(F)c(OCC(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C23H18F6O3/c1-2-3-12-30-17-7-5-16(6-8-17)23(28,29)32-18-9-10-19-15(13-18)4-11-20(21(19)24)31-14-22(25,26)27/h2-11,13H,12,14H2,1H3
InChIKeyVXDXBCQKRIJVIG-UHFFFAOYSA-N
XLogP7.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
The IUPAC name of 6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene (CID 139856337) is 6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene.
What is the SMILES notation for 6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
The canonical SMILES for 6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene is CC=CCOc1ccc(C(F)(F)Oc2ccc3c(F)c(OCC(F)(F)F)ccc3c2)cc1.
What is the InChIKey of 6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
The InChIKey is VXDXBCQKRIJVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6O3/c1-2-3-12-30-17-7-5-16(6-8-17)23(28,29)32-18-9-10-19-15(13-18)4-11-20(21(19)24)31-14-22(25,26)27/h2-11,13H,12,14H2,1H3.
What are the key properties of 6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene has a molecular weight of 456.38 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene is sourced from PubChem (CID 139856337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).