(4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-imidazol-5-one

C21H21ClN2O3 — CID 136894907

IUPAC(4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-imidazol-5-one
SMILESCOc1cc(/C=C2/N=C(CCc3ccccc3Cl)NC2=O)c(OC)cc1C
InChIInChI=1S/C21H21ClN2O3/c1-13-10-19(27-3)15(12-18(13)26-2)11-17-21(25)24-20(23-17)9-8-14-6-4-5-7-16(14)22/h4-7,10-12H,8-9H2,1-3H3,(H,23,24,25)/b17-11+
InChIKeyDSWYARLMQOMILO-GZTJUZNOSA-N
MW384.86 g/mol
LogP4.17
Rot. Bonds6

About (4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-imidazol-5-one

(4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-imidazol-5-one (PubChem CID 136894907) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is (4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-imidazol-5-one
PubChem CID136894907
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name(4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-imidazol-5-one
SMILESCOc1cc(/C=C2/N=C(CCc3ccccc3Cl)NC2=O)c(OC)cc1C
InChIInChI=1S/C21H21ClN2O3/c1-13-10-19(27-3)15(12-18(13)26-2)11-17-21(25)24-20(23-17)9-8-14-6-4-5-7-16(14)22/h4-7,10-12H,8-9H2,1-3H3,(H,23,24,25)/b17-11+
InChIKeyDSWYARLMQOMILO-GZTJUZNOSA-N
XLogP4.17
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.17
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-(2-chlorophenyl)ethyl]-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895389
(4Z)-2-[2-(2-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylidene]-1H-imidazol-5-one
CID 136893914
(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2-methylpropyl)-1H-imidazol-5-one
CID 136894868
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136894491
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1H-imidazol-5-one
CID 136895492
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136895921
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136895494
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136895712
(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2-fluorophenyl)-1H-imidazol-5-one
CID 136894880
(4E)-2-[2-(2-fluorophenyl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894586
(4Z)-2-[2-(4-methoxyphenyl)ethyl]-4-[(2-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136893446
(4Z)-2-[2-(3-methoxyphenyl)ethyl]-4-[(2-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136893445

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-imidazol-5-one?
The IUPAC name of (4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-imidazol-5-one (CID 136894907) is (4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-imidazol-5-one is COc1cc(/C=C2/N=C(CCc3ccccc3Cl)NC2=O)c(OC)cc1C.
What is the InChIKey of (4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-imidazol-5-one?
The InChIKey is DSWYARLMQOMILO-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-13-10-19(27-3)15(12-18(13)26-2)11-17-21(25)24-20(23-17)9-8-14-6-4-5-7-16(14)22/h4-7,10-12H,8-9H2,1-3H3,(H,23,24,25)/b17-11+.
What are the key properties of (4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-imidazol-5-one?
(4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-imidazol-5-one has a molecular weight of 384.86 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-imidazol-5-one is sourced from PubChem (CID 136894907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).