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'}

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Related Compounds

2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-methoxynaphthalene
CID 139861190
2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene
CID 139856089
6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene
CID 139861853
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
CID 139855254
2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene
CID 139863155
6-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-2-fluorophenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855536
2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene
CID 139862460
2-but-2-enoxy-6-(4-but-3-enylphenyl)-1-fluoronaphthalene
CID 139863269
1-[(E)-but-2-enoxy]-4-tert-butylbenzene
CID 59776904
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate
CID 139856461
6-(2,6-difluoro-4-pentylphenyl)-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856604
2-but-2-enoxy-6-[2-(4-but-3-enylphenyl)-1,2-difluoroethenyl]-1-fluoronaphthalene
CID 139862619

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).