2-[(4Z)-4-[[4-(carboxymethoxy)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid

C15H14N2O6 — CID 134152926

IUPAC2-[(4Z)-4-[[4-(carboxymethoxy)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid
SMILESCC1=N/C(=C\c2ccc(OCC(=O)O)cc2)C(=O)N1CC(=O)O
InChIInChI=1S/C15H14N2O6/c1-9-16-12(15(22)17(9)7-13(18)19)6-10-2-4-11(5-3-10)23-8-14(20)21/h2-6H,7-8H2,1H3,(H,18,19)(H,20,21)/b12-6-
InChIKeyBDICXAGFABWTRI-SDQBBNPISA-N
MW318.29 g/mol
LogP0.84
Rot. Bonds6

About 2-[(4Z)-4-[[4-(carboxymethoxy)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid

2-[(4Z)-4-[[4-(carboxymethoxy)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid (PubChem CID 134152926) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is 2-[(4Z)-4-[[4-(carboxymethoxy)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4Z)-4-[[4-(carboxymethoxy)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid
PubChem CID134152926
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name2-[(4Z)-4-[[4-(carboxymethoxy)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid
SMILESCC1=N/C(=C\c2ccc(OCC(=O)O)cc2)C(=O)N1CC(=O)O
InChIInChI=1S/C15H14N2O6/c1-9-16-12(15(22)17(9)7-13(18)19)6-10-2-4-11(5-3-10)23-8-14(20)21/h2-6H,7-8H2,1H3,(H,18,19)(H,20,21)/b12-6-
InChIKeyBDICXAGFABWTRI-SDQBBNPISA-N
XLogP0.84
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 50.84
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

2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid
CID 12536185
(2Z)-8-hydroxy-2-[(4-methoxyphenyl)methylidene]imidazo[1,2-a]pyridin-3-one
CID 168273851
ethyl 2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetate
CID 101937482
ethyl 2-[(4Z)-4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]acetate
CID 134133107
{4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy}acetic acid
CID 5899674
(z)-1,2-Dimethyl-4-(4-methoxybenzylidene)-1h-imidazol-5(4h)-one
CID 13580645
4-{[(4Z)-1,2-dimethyl-5-oxo-4,5-dihydro-1H-imidazol-4-ylidene]methyl}-2,6-difluorophenyl acetate
CID 88988973
(5Z)-5-[(4-hexoxyphenyl)methylidene]-2,3-dimethylimidazol-4-one
CID 102218193
(5Z)-5-[(4-dodecoxyphenyl)methylidene]-2,3-dimethylimidazol-4-one
CID 102218194
Ethyl 4-(4-hydroxyphenyl)methylidene-2-methyl-5-oxo-1-imidazolacetate
CID 129858059
(Z)-1-(2-Hydroxyethyl)-4-(2-methoxybenzylidene)-2-methyl-1H-imidazol-5(4H)-one
CID 134835316
methyl 2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetate
CID 168336220

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[[4-(carboxymethoxy)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid?
The IUPAC name of 2-[(4Z)-4-[[4-(carboxymethoxy)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid (CID 134152926) is 2-[(4Z)-4-[[4-(carboxymethoxy)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4Z)-4-[[4-(carboxymethoxy)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4Z)-4-[[4-(carboxymethoxy)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid is CC1=N/C(=C\c2ccc(OCC(=O)O)cc2)C(=O)N1CC(=O)O.
What is the InChIKey of 2-[(4Z)-4-[[4-(carboxymethoxy)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid?
The InChIKey is BDICXAGFABWTRI-SDQBBNPISA-N. The full InChI is InChI=1S/C15H14N2O6/c1-9-16-12(15(22)17(9)7-13(18)19)6-10-2-4-11(5-3-10)23-8-14(20)21/h2-6H,7-8H2,1H3,(H,18,19)(H,20,21)/b12-6-.
What are the key properties of 2-[(4Z)-4-[[4-(carboxymethoxy)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid?
2-[(4Z)-4-[[4-(carboxymethoxy)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid has a molecular weight of 318.29 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[[4-(carboxymethoxy)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid is sourced from PubChem (CID 134152926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).