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

C17H11ClN2O3 — CID 135519720

IUPAC4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one
SMILESO=C1NC(c2ccccc2Cl)=NC1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H11ClN2O3/c18-12-4-2-1-3-11(12)16-19-13(17(21)20-16)7-10-5-6-14-15(8-10)23-9-22-14/h1-8H,9H2,(H,19,20,21)
InChIKeyCBYSJXPJXGOYQK-UHFFFAOYSA-N
MW326.74 g/mol
LogP2.99
Rot. Bonds2

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

4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one (PubChem CID 135519720) has the molecular formula C17H11ClN2O3 and a molecular weight of 326.74 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one
PubChem CID135519720
Molecular FormulaC17H11ClN2O3
Molecular Weight326.74 g/mol
Exact Mass326.05
IUPAC Name4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one
SMILESO=C1NC(c2ccccc2Cl)=NC1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H11ClN2O3/c18-12-4-2-1-3-11(12)16-19-13(17(21)20-16)7-10-5-6-14-15(8-10)23-9-22-14/h1-8H,9H2,(H,19,20,21)
InChIKeyCBYSJXPJXGOYQK-UHFFFAOYSA-N
XLogP2.99
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one
CID 136894359
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one
CID 136894404
(4E)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
CID 136893309
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one
CID 136894445
(4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 135517587
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one
CID 136894397
4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-5-iodophenyl)-1H-imidazol-5-one
CID 135478451
4-(1,3-benzodioxol-5-ylmethylidene)-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-1H-imidazol-5-one
CID 135426502
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one
CID 964069
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one
CID 136894365
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2274164
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one
CID 136894363

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one (CID 135519720) is 4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one is O=C1NC(c2ccccc2Cl)=NC1=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one?
The InChIKey is CBYSJXPJXGOYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O3/c18-12-4-2-1-3-11(12)16-19-13(17(21)20-16)7-10-5-6-14-15(8-10)23-9-22-14/h1-8H,9H2,(H,19,20,21).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one?
4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one has a molecular weight of 326.74 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one is sourced from PubChem (CID 135519720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).