(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one

C20H19ClN2O2 — CID 136895494

IUPAC(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one
SMILESCOc1ccc(Cl)cc1/C=C1/N=C(CCc2cccc(C)c2)NC1=O
InChIInChI=1S/C20H19ClN2O2/c1-13-4-3-5-14(10-13)6-9-19-22-17(20(24)23-19)12-15-11-16(21)7-8-18(15)25-2/h3-5,7-8,10-12H,6,9H2,1-2H3,(H,22,23,24)/b17-12+
InChIKeyDUHMUNZWAQKWBU-SFQUDFHCSA-N
MW354.84 g/mol
LogP4.16
Rot. Bonds5

About (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one

(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one (PubChem CID 136895494) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one
PubChem CID136895494
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one
SMILESCOc1ccc(Cl)cc1/C=C1/N=C(CCc2cccc(C)c2)NC1=O
InChIInChI=1S/C20H19ClN2O2/c1-13-4-3-5-14(10-13)6-9-19-22-17(20(24)23-19)12-15-11-16(21)7-8-18(15)25-2/h3-5,7-8,10-12H,6,9H2,1-2H3,(H,22,23,24)/b17-12+
InChIKeyDUHMUNZWAQKWBU-SFQUDFHCSA-N
XLogP4.16
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136894323
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1H-imidazol-5-one
CID 136895492
(4Z)-4-[(2-bromophenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136894741
(4E)-2-[2-(3-chlorophenyl)ethyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895928
(4Z)-2-[2-(3-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylidene]-1H-imidazol-5-one
CID 136893915
(4E)-2-[2-(4-chlorophenyl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894330
(4Z)-2-[2-(3-methoxyphenyl)ethyl]-4-[(2-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136893445
(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1H-imidazol-5-one
CID 136895123
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136895394
(4E)-4-[(3-chlorophenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1H-imidazol-5-one
CID 136893964
(4E)-2-[2-(2-chlorophenyl)ethyl]-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895389
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1H-imidazol-5-one
CID 136894491

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one?
The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one (CID 136895494) is (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one is COc1ccc(Cl)cc1/C=C1/N=C(CCc2cccc(C)c2)NC1=O.
What is the InChIKey of (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one?
The InChIKey is DUHMUNZWAQKWBU-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-13-4-3-5-14(10-13)6-9-19-22-17(20(24)23-19)12-15-11-16(21)7-8-18(15)25-2/h3-5,7-8,10-12H,6,9H2,1-2H3,(H,22,23,24)/b17-12+.
What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one?
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one has a molecular weight of 354.84 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(3-methylphenyl)ethyl]-1H-imidazol-5-one is sourced from PubChem (CID 136895494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).