(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one

C17H10F2N2O3 — CID 136894445

IUPAC(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one
SMILESO=C1NC(c2ccc(F)c(F)c2)=N/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H10F2N2O3/c18-11-3-2-10(7-12(11)19)16-20-13(17(22)21-16)5-9-1-4-14-15(6-9)24-8-23-14/h1-7H,8H2,(H,20,21,22)/b13-5+
InChIKeyDTLSDQAETGSJSL-WLRTZDKTSA-N
MW328.27 g/mol
LogP2.61
Rot. Bonds2

About (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one

(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one (PubChem CID 136894445) has the molecular formula C17H10F2N2O3 and a molecular weight of 328.27 g/mol. Its IUPAC name is (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one
PubChem CID136894445
Molecular FormulaC17H10F2N2O3
Molecular Weight328.27 g/mol
Exact Mass328.07
IUPAC Name(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one
SMILESO=C1NC(c2ccc(F)c(F)c2)=N/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H10F2N2O3/c18-11-3-2-10(7-12(11)19)16-20-13(17(22)21-16)5-9-1-4-14-15(6-9)24-8-23-14/h1-7H,8H2,(H,20,21,22)/b13-5+
InChIKeyDTLSDQAETGSJSL-WLRTZDKTSA-N
XLogP2.61
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-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

(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one
CID 136894404
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one
CID 136894365
(4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one
CID 136894651
4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one
CID 135519720
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one
CID 136894397
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one
CID 136894363
(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one
CID 136894948
(4E)-2-(4-chlorophenyl)-4-[(4-fluorophenyl)methylidene]-1H-imidazol-5-one
CID 136893629
(4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one
CID 136894359
2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-1H-imidazol-5-one
CID 135500373
(4E)-2-(3,4-difluorophenyl)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895400
(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one?
The IUPAC name of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one (CID 136894445) is (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one is O=C1NC(c2ccc(F)c(F)c2)=N/C1=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one?
The InChIKey is DTLSDQAETGSJSL-WLRTZDKTSA-N. The full InChI is InChI=1S/C17H10F2N2O3/c18-11-3-2-10(7-12(11)19)16-20-13(17(22)21-16)5-9-1-4-14-15(6-9)24-8-23-14/h1-7H,8H2,(H,20,21,22)/b13-5+.
What are the key properties of (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one?
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one has a molecular weight of 328.27 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one is sourced from PubChem (CID 136894445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).