2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid

C15H16N2O4 — CID 102258081

IUPAC2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid
SMILESCC1=N/C(=C\c2cc(C)c(O)c(C)c2)C(=O)N1CC(=O)O
InChIInChI=1S/C15H16N2O4/c1-8-4-11(5-9(2)14(8)20)6-12-15(21)17(7-13(18)19)10(3)16-12/h4-6,20H,7H2,1-3H3,(H,18,19)/b12-6-
InChIKeyBTOJMZZHHWBDJM-SDQBBNPISA-N
MW288.30 g/mol
LogP1.70
Rot. Bonds3

About 2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid

2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid (PubChem CID 102258081) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid
PubChem CID102258081
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid
SMILESCC1=N/C(=C\c2cc(C)c(O)c(C)c2)C(=O)N1CC(=O)O
InChIInChI=1S/C15H16N2O4/c1-8-4-11(5-9(2)14(8)20)6-12-15(21)17(7-13(18)19)10(3)16-12/h4-6,20H,7H2,1-3H3,(H,18,19)/b12-6-
InChIKeyBTOJMZZHHWBDJM-SDQBBNPISA-N
XLogP1.70
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid?
The IUPAC name of 2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid (CID 102258081) is 2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid is CC1=N/C(=C\c2cc(C)c(O)c(C)c2)C(=O)N1CC(=O)O.
What is the InChIKey of 2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid?
The InChIKey is BTOJMZZHHWBDJM-SDQBBNPISA-N. The full InChI is InChI=1S/C15H16N2O4/c1-8-4-11(5-9(2)14(8)20)6-12-15(21)17(7-13(18)19)10(3)16-12/h4-6,20H,7H2,1-3H3,(H,18,19)/b12-6-.
What are the key properties of 2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid?
2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid has a molecular weight of 288.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]acetic acid is sourced from PubChem (CID 102258081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).