4-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid

C21H20N2O5 — CID 175684521

IUPAC4-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid
SMILESCOc1cc(/C=C2\N=C(c3ccccc3)N(CCCC(=O)O)C2=O)ccc1O
InChIInChI=1S/C21H20N2O5/c1-28-18-13-14(9-10-17(18)24)12-16-21(27)23(11-5-8-19(25)26)20(22-16)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,24H,5,8,11H2,1H3,(H,25,26)/b16-12-
InChIKeyIUMCFIHMQARABE-VBKFSLOCSA-N
MW380.40 g/mol
LogP2.90
Rot. Bonds7

About 4-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid

4-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid (PubChem CID 175684521) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 4-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid
PubChem CID175684521
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name4-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid
SMILESCOc1cc(/C=C2\N=C(c3ccccc3)N(CCCC(=O)O)C2=O)ccc1O
InChIInChI=1S/C21H20N2O5/c1-28-18-13-14(9-10-17(18)24)12-16-21(27)23(11-5-8-19(25)26)20(22-16)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,24H,5,8,11H2,1H3,(H,25,26)/b16-12-
InChIKeyIUMCFIHMQARABE-VBKFSLOCSA-N
XLogP2.90
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-phenylimidazol-4-one
CID 1847020
methyl 4-(4-hydroxy-3-methoxybenzylidene)-2-methyl-1-(4-methylbenzyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2217477
2-[(4-hydroxy-3-methoxyphenyl)methylidene]-2H,3H,5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-3-one
CID 2310797
3-[2-(Dimethylamino)ethyl]-2-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one
CID 135950119
1H-Imidazole-1-propanoic acid, 4,5-dihydro-4-((3-hydroxy-4-methoxyphenyl)methylene)-2-methyl-5-oxo-
CID 6447269
1H-Imidazole-1-butanoic acid, 4,5-dihydro-4-((3-hydroxy-4-methoxyphenyl)methylene)-2-methyl-5-oxo-
CID 6447271
1H-Imidazole-1-butanoic acid, 4,5-dihydro-4-((3-hydroxy-4-methoxyphenyl)methylene)-2-methyl-5-oxo-, compd. with piperazine (2:1)
CID 6447288
(2E)-3-(3,4-dimethoxyphenyl)-1-(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)prop-2-en-1-one
CID 754155
(5E)-3-methyl-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 5715024
N-(3,4-dimethoxybenzyl)-2-(4-ethyl-6-oxo-2-phenylpyrimidin-1(6H)-yl)acetamide
CID 49816798
Methyl 3-[4-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate
CID 71238922
methyl (E)-3-[(4Z)-4-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]prop-2-enoate
CID 71244950

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid?
The IUPAC name of 4-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid (CID 175684521) is 4-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid?
The canonical SMILES for 4-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid is COc1cc(/C=C2\N=C(c3ccccc3)N(CCCC(=O)O)C2=O)ccc1O.
What is the InChIKey of 4-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid?
The InChIKey is IUMCFIHMQARABE-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-28-18-13-14(9-10-17(18)24)12-16-21(27)23(11-5-8-19(25)26)20(22-16)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,24H,5,8,11H2,1H3,(H,25,26)/b16-12-.
What are the key properties of 4-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid?
4-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid has a molecular weight of 380.40 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid is sourced from PubChem (CID 175684521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).