2-(4-fluorophenyl)-1-(3-methoxypropyl)-5-[2-[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1,2,4-triazol-3-one

C26H26FN5O3 — CID 75171537

IUPAC2-(4-fluorophenyl)-1-(3-methoxypropyl)-5-[2-[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1,2,4-triazol-3-one
SMILESCOCCCn1c(C=Cc2ccc(-n3cnc(C)c3)c3c2CCO3)nc(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C26H26FN5O3/c1-18-16-30(17-28-18)23-10-4-19(22-12-15-35-25(22)23)5-11-24-29-26(33)32(31(24)13-3-14-34-2)21-8-6-20(27)7-9-21/h4-11,16-17H,3,12-15H2,1-2H3
InChIKeyXGQVLIONPDDEJR-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.81
Rot. Bonds8

About 2-(4-fluorophenyl)-1-(3-methoxypropyl)-5-[2-[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1,2,4-triazol-3-one

2-(4-fluorophenyl)-1-(3-methoxypropyl)-5-[2-[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1,2,4-triazol-3-one (PubChem CID 75171537) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-(3-methoxypropyl)-5-[2-[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-(3-methoxypropyl)-5-[2-[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1,2,4-triazol-3-one
PubChem CID75171537
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name2-(4-fluorophenyl)-1-(3-methoxypropyl)-5-[2-[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1,2,4-triazol-3-one
SMILESCOCCCn1c(C=Cc2ccc(-n3cnc(C)c3)c3c2CCO3)nc(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C26H26FN5O3/c1-18-16-30(17-28-18)23-10-4-19(22-12-15-35-25(22)23)5-11-24-29-26(33)32(31(24)13-3-14-34-2)21-8-6-20(27)7-9-21/h4-11,16-17H,3,12-15H2,1-2H3
InChIKeyXGQVLIONPDDEJR-UHFFFAOYSA-N
XLogP3.81
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(4-fluorophenyl)-1-(3-methoxypropyl)-5-[2-[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1,2,4-triazol-3-one with MolForge

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

Launch Full Analysis

Related Compounds

(8Z)-3-(4-fluorophenyl)-3-methyl-8-[[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]methylidene]spiro[5H-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-6,3'-thietane] 1'-oxide
CID 42610155
5-(4-fluorophenyl)-4-(3-methoxypropyl)-5-methyl-3-[(E)-[5-(4-methylimidazol-1-yl)-2,3-dihydroinden-1-ylidene]methyl]-1,2,4-oxadiazole
CID 25144285
3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole
CID 67607404
4-methyl-1-(7-methyl-1,3-benzodioxol-4-yl)imidazole
CID 91034197
6-ethyl-2-methyl-3-(4-methylimidazol-1-yl)pyridine
CID 58105064
1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole
CID 67606398
1-(4-fluorophenyl)-7-methyl-3-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6-dihydroimidazo[1,5-a]pyrazin-8-one
CID 58259738
(3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one
CID 66961311
8a-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,8-dihydro-5H-[1,2,4]oxadiazolo[5,4-c][1,4]oxazine
CID 74389638
1-(4-fluorophenyl)-N-(3-methoxypropyl)imidazole-4-carboxamide
CID 100816395
4-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
CID 67067291
2-(4-fluorophenyl)-6-(4-methylimidazol-1-yl)quinoline
CID 44603469

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-(3-methoxypropyl)-5-[2-[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-1-(3-methoxypropyl)-5-[2-[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1,2,4-triazol-3-one (CID 75171537) is 2-(4-fluorophenyl)-1-(3-methoxypropyl)-5-[2-[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-1-(3-methoxypropyl)-5-[2-[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-1-(3-methoxypropyl)-5-[2-[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1,2,4-triazol-3-one is COCCCn1c(C=Cc2ccc(-n3cnc(C)c3)c3c2CCO3)nc(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-(3-methoxypropyl)-5-[2-[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1,2,4-triazol-3-one?
The InChIKey is XGQVLIONPDDEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-18-16-30(17-28-18)23-10-4-19(22-12-15-35-25(22)23)5-11-24-29-26(33)32(31(24)13-3-14-34-2)21-8-6-20(27)7-9-21/h4-11,16-17H,3,12-15H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-1-(3-methoxypropyl)-5-[2-[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1,2,4-triazol-3-one?
2-(4-fluorophenyl)-1-(3-methoxypropyl)-5-[2-[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1,2,4-triazol-3-one has a molecular weight of 475.52 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-(3-methoxypropyl)-5-[2-[7-(4-methylimidazol-1-yl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 75171537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).