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

C20H18N2O3 — CID 136894365

IUPAC(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3ccc4c(c3)OCCO4)C(=O)N2)cc1C
InChIInChI=1S/C20H18N2O3/c1-12-3-5-15(9-13(12)2)19-21-16(20(23)22-19)10-14-4-6-17-18(11-14)25-8-7-24-17/h3-6,9-11H,7-8H2,1-2H3,(H,21,22,23)/b16-10+
InChIKeyGUQPXDCBWANOGK-MHWRWJLKSA-N
MW334.38 g/mol
LogP2.99
Rot. Bonds2

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

(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one (PubChem CID 136894365) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one
PubChem CID136894365
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3ccc4c(c3)OCCO4)C(=O)N2)cc1C
InChIInChI=1S/C20H18N2O3/c1-12-3-5-15(9-13(12)2)19-21-16(20(23)22-19)10-14-4-6-17-18(11-14)25-8-7-24-17/h3-6,9-11H,7-8H2,1-2H3,(H,21,22,23)/b16-10+
InChIKeyGUQPXDCBWANOGK-MHWRWJLKSA-N
XLogP2.99
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
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)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one
CID 136894363
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one
CID 136894445
(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(3,5-dimethoxyphenyl)-1H-imidazol-5-one
CID 136894948
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one
CID 136894404
(4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one
CID 136894359
4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 4262125
(4E)-2-(3,4-dimethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136895219
(4E)-2-(3,4-dimethylphenyl)-4-(furan-2-ylmethylidene)-1H-imidazol-5-one
CID 136893097
(4Z)-4-[(2-bromophenyl)methylidene]-2-(3,4-dimethylphenyl)-1H-imidazol-5-one
CID 136894729
4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one
CID 135519720
(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one
CID 136894397

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one?
The IUPAC name of (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one (CID 136894365) is (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one is Cc1ccc(C2=N/C(=C/c3ccc4c(c3)OCCO4)C(=O)N2)cc1C.
What is the InChIKey of (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one?
The InChIKey is GUQPXDCBWANOGK-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-12-3-5-15(9-13(12)2)19-21-16(20(23)22-19)10-14-4-6-17-18(11-14)25-8-7-24-17/h3-6,9-11H,7-8H2,1-2H3,(H,21,22,23)/b16-10+.
What are the key properties of (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one?
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one has a molecular weight of 334.38 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 (4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one is sourced from PubChem (CID 136894365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).