1-[(4Z,5E)-5-[2-(benzotriazol-1-yl)ethylidene]-2-(4-fluorophenyl)-4-(2-propan-2-yloxyethylidene)furan-3-yl]ethanone

C25H24FN3O3 — CID 134224219

IUPAC1-[(4Z,5E)-5-[2-(benzotriazol-1-yl)ethylidene]-2-(4-fluorophenyl)-4-(2-propan-2-yloxyethylidene)furan-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(F)cc2)oc(=C/Cn2nnc3ccccc32)/c1=C\COC(C)C
InChIInChI=1S/C25H24FN3O3/c1-16(2)31-15-13-20-23(12-14-29-22-7-5-4-6-21(22)27-28-29)32-25(24(20)17(3)30)18-8-10-19(26)11-9-18/h4-13,16H,14-15H2,1-3H3/b20-13+,23-12+
InChIKeyOPFJVCXILXCFIL-BRQZQEFTSA-N
MW433.48 g/mol
LogP3.72
Rot. Bonds7

About 1-[(4Z,5E)-5-[2-(benzotriazol-1-yl)ethylidene]-2-(4-fluorophenyl)-4-(2-propan-2-yloxyethylidene)furan-3-yl]ethanone

1-[(4Z,5E)-5-[2-(benzotriazol-1-yl)ethylidene]-2-(4-fluorophenyl)-4-(2-propan-2-yloxyethylidene)furan-3-yl]ethanone (PubChem CID 134224219) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is 1-[(4Z,5E)-5-[2-(benzotriazol-1-yl)ethylidene]-2-(4-fluorophenyl)-4-(2-propan-2-yloxyethylidene)furan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(4Z,5E)-5-[2-(benzotriazol-1-yl)ethylidene]-2-(4-fluorophenyl)-4-(2-propan-2-yloxyethylidene)furan-3-yl]ethanone
PubChem CID134224219
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name1-[(4Z,5E)-5-[2-(benzotriazol-1-yl)ethylidene]-2-(4-fluorophenyl)-4-(2-propan-2-yloxyethylidene)furan-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(F)cc2)oc(=C/Cn2nnc3ccccc32)/c1=C\COC(C)C
InChIInChI=1S/C25H24FN3O3/c1-16(2)31-15-13-20-23(12-14-29-22-7-5-4-6-21(22)27-28-29)32-25(24(20)17(3)30)18-8-10-19(26)11-9-18/h4-13,16H,14-15H2,1-3H3/b20-13+,23-12+
InChIKeyOPFJVCXILXCFIL-BRQZQEFTSA-N
XLogP3.72
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4Z,5E)-5-[2-(benzotriazol-1-yl)ethylidene]-2-(4-fluorophenyl)-4-(2-propan-2-yloxyethylidene)furan-3-yl]ethanone with MolForge

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Related Compounds

Benzotriazol-1-YL-acetic acid benzyl ester
CID 854230
1-(Ethoxyphenylmethyl)-1H-benzotriazole
CID 3729020
1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole
CID 11143558
[2-(Benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate
CID 91414298
3-(1H-Benzotriazol-1-yl)-1-(4-fluorobenzoyl)ethyl benzoate
CID 139073138
2-(1H-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl benzoate
CID 139073415
diethyl 2-[(S)-benzotriazol-1-yl-(2-fluorophenyl)methoxy]propanedioate
CID 168352653
1-(5,5-diphenyl-2H-furan-2-yl)benzotriazole
CID 3714144
1-[Phenyl(propan-2-yloxy)methyl]benzotriazole
CID 3305553
(4-Methylphenyl)methyl 2-(benzotriazol-1-yl)acetate
CID 51614030
1-[3-[(2-Fluoro-6-methylphenyl)methoxy]propyl]benzotriazole
CID 67556316
4-(4-Fluorophenyl)-5-(3-propan-2-ylbenzotriazol-5-yl)-4,5-dihydro-1,3-oxazole
CID 71007138

Frequently Asked Questions

What is the IUPAC name of 1-[(4Z,5E)-5-[2-(benzotriazol-1-yl)ethylidene]-2-(4-fluorophenyl)-4-(2-propan-2-yloxyethylidene)furan-3-yl]ethanone?
The IUPAC name of 1-[(4Z,5E)-5-[2-(benzotriazol-1-yl)ethylidene]-2-(4-fluorophenyl)-4-(2-propan-2-yloxyethylidene)furan-3-yl]ethanone (CID 134224219) is 1-[(4Z,5E)-5-[2-(benzotriazol-1-yl)ethylidene]-2-(4-fluorophenyl)-4-(2-propan-2-yloxyethylidene)furan-3-yl]ethanone.
What is the SMILES notation for 1-[(4Z,5E)-5-[2-(benzotriazol-1-yl)ethylidene]-2-(4-fluorophenyl)-4-(2-propan-2-yloxyethylidene)furan-3-yl]ethanone?
The canonical SMILES for 1-[(4Z,5E)-5-[2-(benzotriazol-1-yl)ethylidene]-2-(4-fluorophenyl)-4-(2-propan-2-yloxyethylidene)furan-3-yl]ethanone is CC(=O)c1c(-c2ccc(F)cc2)oc(=C/Cn2nnc3ccccc32)/c1=C\COC(C)C.
What is the InChIKey of 1-[(4Z,5E)-5-[2-(benzotriazol-1-yl)ethylidene]-2-(4-fluorophenyl)-4-(2-propan-2-yloxyethylidene)furan-3-yl]ethanone?
The InChIKey is OPFJVCXILXCFIL-BRQZQEFTSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-16(2)31-15-13-20-23(12-14-29-22-7-5-4-6-21(22)27-28-29)32-25(24(20)17(3)30)18-8-10-19(26)11-9-18/h4-13,16H,14-15H2,1-3H3/b20-13+,23-12+.
What are the key properties of 1-[(4Z,5E)-5-[2-(benzotriazol-1-yl)ethylidene]-2-(4-fluorophenyl)-4-(2-propan-2-yloxyethylidene)furan-3-yl]ethanone?
1-[(4Z,5E)-5-[2-(benzotriazol-1-yl)ethylidene]-2-(4-fluorophenyl)-4-(2-propan-2-yloxyethylidene)furan-3-yl]ethanone has a molecular weight of 433.48 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z,5E)-5-[2-(benzotriazol-1-yl)ethylidene]-2-(4-fluorophenyl)-4-(2-propan-2-yloxyethylidene)furan-3-yl]ethanone is sourced from PubChem (CID 134224219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).