(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one

C19H16N2O4 — CID 136894363

IUPAC(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one
SMILESCOc1cccc(C2=N/C(=C/c3ccc4c(c3)OCCO4)C(=O)N2)c1
InChIInChI=1S/C19H16N2O4/c1-23-14-4-2-3-13(11-14)18-20-15(19(22)21-18)9-12-5-6-16-17(10-12)25-8-7-24-16/h2-6,9-11H,7-8H2,1H3,(H,20,21,22)/b15-9+
InChIKeyKIJUOOGGEUNASH-OQLLNIDSSA-N
MW336.35 g/mol
LogP2.38
Rot. Bonds3

About (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one

(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one (PubChem CID 136894363) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one
PubChem CID136894363
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one
SMILESCOc1cccc(C2=N/C(=C/c3ccc4c(c3)OCCO4)C(=O)N2)c1
InChIInChI=1S/C19H16N2O4/c1-23-14-4-2-3-13(11-14)18-20-15(19(22)21-18)9-12-5-6-16-17(10-12)25-8-7-24-16/h2-6,9-11H,7-8H2,1H3,(H,20,21,22)/b15-9+
InChIKeyKIJUOOGGEUNASH-OQLLNIDSSA-N
XLogP2.38
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one
CID 136894948
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1H-imidazol-5-one
CID 136894308
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one
CID 136894365
(4Z)-4-[(2-bromophenyl)methylidene]-2-(3-methoxyphenyl)-1H-imidazol-5-one
CID 136894727
(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)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one
CID 136894445
(4E)-2-(2,6-dimethoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136893798
(4E)-4-[(2-methoxy-5-methylphenyl)methylidene]-2-(3-methoxyphenyl)-1H-imidazol-5-one
CID 136895424
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1H-imidazol-5-one
CID 136895369
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
CID 108936606
(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one?
The IUPAC name of (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one (CID 136894363) is (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one is COc1cccc(C2=N/C(=C/c3ccc4c(c3)OCCO4)C(=O)N2)c1.
What is the InChIKey of (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one?
The InChIKey is KIJUOOGGEUNASH-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-23-14-4-2-3-13(11-14)18-20-15(19(22)21-18)9-12-5-6-16-17(10-12)25-8-7-24-16/h2-6,9-11H,7-8H2,1H3,(H,20,21,22)/b15-9+.
What are the key properties of (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one?
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one has a molecular weight of 336.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one is sourced from PubChem (CID 136894363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).