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

C18H13ClN2O3 — CID 136894359

IUPAC(4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(c2ccccc2Cl)=N/C1=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13ClN2O3/c19-13-4-2-1-3-12(13)17-20-14(18(22)21-17)9-11-5-6-15-16(10-11)24-8-7-23-15/h1-6,9-10H,7-8H2,(H,20,21,22)/b14-9+
InChIKeyMYZXETBGUBZPMH-NTEUORMPSA-N
MW340.77 g/mol
LogP3.03
Rot. Bonds2

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

(4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one (PubChem CID 136894359) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is (4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one
PubChem CID136894359
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name(4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one
SMILESO=C1NC(c2ccccc2Cl)=N/C1=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13ClN2O3/c19-13-4-2-1-3-12(13)17-20-14(18(22)21-17)9-11-5-6-15-16(10-11)24-8-7-23-15/h1-6,9-10H,7-8H2,(H,20,21,22)/b14-9+
InChIKeyMYZXETBGUBZPMH-NTEUORMPSA-N
XLogP3.03
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.03
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

4-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chlorophenyl)-1H-imidazol-5-one
CID 135519720
(4E)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
CID 136893309
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3,4-dimethylphenyl)-1H-imidazol-5-one
CID 136894365
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(3-methoxyphenyl)-1H-imidazol-5-one
CID 136894363
(4E)-2-(2-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 135517587
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one
CID 136894404
(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-(3,4-difluorophenyl)-1H-imidazol-5-one
CID 136894445
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one
CID 136894397
(4E)-4-[(3-chloro-4-methoxyphenyl)methylidene]-2-phenyl-1H-imidazol-5-one
CID 136895149
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)imidazolidine-2,4-dione
CID 4298348
(4E)-2-(2-fluorophenyl)-4-[(4-fluorophenyl)methylidene]-1H-imidazol-5-one
CID 136893624

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one?
The IUPAC name of (4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one (CID 136894359) is (4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one is O=C1NC(c2ccccc2Cl)=N/C1=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of (4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one?
The InChIKey is MYZXETBGUBZPMH-NTEUORMPSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c19-13-4-2-1-3-12(13)17-20-14(18(22)21-17)9-11-5-6-15-16(10-11)24-8-7-23-15/h1-6,9-10H,7-8H2,(H,20,21,22)/b14-9+.
What are the key properties of (4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one?
(4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one has a molecular weight of 340.77 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 136894359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).