methyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate

C26H22N2O5 — CID 102236152

IUPACmethyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1N1C(=O)/C(=C/c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C26H22N2O5/c1-31-22-15-19(26(30)33-3)21(16-23(22)32-2)28-24(18-12-8-5-9-13-18)27-20(25(28)29)14-17-10-6-4-7-11-17/h4-16H,1-3H3/b20-14-
InChIKeyLHWMNMGFKJBNQS-ZHZULCJRSA-N
MW442.47 g/mol
LogP4.32
Rot. Bonds6

About methyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate

methyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate (PubChem CID 102236152) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is methyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate
PubChem CID102236152
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Namemethyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1N1C(=O)/C(=C/c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C26H22N2O5/c1-31-22-15-19(26(30)33-3)21(16-23(22)32-2)28-24(18-12-8-5-9-13-18)27-20(25(28)29)14-17-10-6-4-7-11-17/h4-16H,1-3H3/b20-14-
InChIKeyLHWMNMGFKJBNQS-ZHZULCJRSA-N
XLogP4.32
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-benzylidene-3-[4,5-dimethoxy-2-(3-methyl-5-oxo-4H-pyrazole-1-carbonyl)phenyl]-2-phenylimidazol-4-one
CID 155809997
4-[4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzoic acid
CID 3681343
3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 6617680
(5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one
CID 7343823
(5Z)-3-(2-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 1275103
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-phenylimidazol-4-one
CID 6103653
(5Z)-5-benzylidene-3-(2-methylphenyl)-2-(4-methylphenyl)imidazol-4-one
CID 6148052
(5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 45105651
5-[(4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-phenylimidazol-4-one
CID 1275115
(5Z)-3-[4-benzoyl-2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one
CID 5471575
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,3-diphenylimidazol-4-one
CID 102169883
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(1,3-thiazol-2-yl)imidazol-4-one
CID 1273952

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate (CID 102236152) is methyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1N1C(=O)/C(=C/c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of methyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate?
The InChIKey is LHWMNMGFKJBNQS-ZHZULCJRSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-31-22-15-19(26(30)33-3)21(16-23(22)32-2)28-24(18-12-8-5-9-13-18)27-20(25(28)29)14-17-10-6-4-7-11-17/h4-16H,1-3H3/b20-14-.
What are the key properties of methyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate?
methyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate has a molecular weight of 442.47 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate is sourced from PubChem (CID 102236152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).