(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one

C21H20N2O5 — CID 136894948

IUPAC(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one
SMILESCOc1cc(OC)cc(C2=N/C(=C/c3ccc4c(c3)OCCCO4)C(=O)N2)c1
InChIInChI=1S/C21H20N2O5/c1-25-15-10-14(11-16(12-15)26-2)20-22-17(21(24)23-20)8-13-4-5-18-19(9-13)28-7-3-6-27-18/h4-5,8-12H,3,6-7H2,1-2H3,(H,22,23,24)/b17-8+
InChIKeyMAIJFQOIVOIAFC-CAOOACKPSA-N
MW380.40 g/mol
LogP2.78
Rot. Bonds4

About (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one

(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one (PubChem CID 136894948) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one
PubChem CID136894948
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one
SMILESCOc1cc(OC)cc(C2=N/C(=C/c3ccc4c(c3)OCCCO4)C(=O)N2)c1
InChIInChI=1S/C21H20N2O5/c1-25-15-10-14(11-16(12-15)26-2)20-22-17(21(24)23-20)8-13-4-5-18-19(9-13)28-7-3-6-27-18/h4-5,8-12H,3,6-7H2,1-2H3,(H,22,23,24)/b17-8+
InChIKeyMAIJFQOIVOIAFC-CAOOACKPSA-N
XLogP2.78
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one
CID 136894363
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one
CID 136894365
(4E)-4-[(3-chloro-4-methoxyphenyl)methylidene]-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one
CID 136895166
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one
CID 136894404
(4Z)-2-(3,5-dimethoxyphenyl)-4-[(2-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136893427
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1H-imidazol-5-one
CID 136895902
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one
CID 136894445
(4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one
CID 136894359
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1H-imidazol-5-one
CID 136894308
(4Z)-2-(3,5-dimethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894842
(4E)-2-(4-methoxyphenyl)-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136893529
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1H-imidazol-5-one
CID 135443011

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one?
The IUPAC name of (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one (CID 136894948) is (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one is COc1cc(OC)cc(C2=N/C(=C/c3ccc4c(c3)OCCCO4)C(=O)N2)c1.
What is the InChIKey of (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one?
The InChIKey is MAIJFQOIVOIAFC-CAOOACKPSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-25-15-10-14(11-16(12-15)26-2)20-22-17(21(24)23-20)8-13-4-5-18-19(9-13)28-7-3-6-27-18/h4-5,8-12H,3,6-7H2,1-2H3,(H,22,23,24)/b17-8+.
What are the key properties of (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one?
(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one has a molecular weight of 380.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one is sourced from PubChem (CID 136894948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).