4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid

C15H16N2O3 — CID 6447270

IUPAC4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid
SMILESCC1=N/C(=C/c2ccccc2)C(=O)N1CCCC(=O)O
InChIInChI=1S/C15H16N2O3/c1-11-16-13(10-12-6-3-2-4-7-12)15(20)17(11)9-5-8-14(18)19/h2-4,6-7,10H,5,8-9H2,1H3,(H,18,19)/b13-10+
InChIKeyLUULOQVSOKBMEV-JLHYYAGUSA-N
MW272.30 g/mol
LogP2.15
Rot. Bonds5

About 4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid

4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid (PubChem CID 6447270) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid
PubChem CID6447270
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid
SMILESCC1=N/C(=C/c2ccccc2)C(=O)N1CCCC(=O)O
InChIInChI=1S/C15H16N2O3/c1-11-16-13(10-12-6-3-2-4-7-12)15(20)17(11)9-5-8-14(18)19/h2-4,6-7,10H,5,8-9H2,1H3,(H,18,19)/b13-10+
InChIKeyLUULOQVSOKBMEV-JLHYYAGUSA-N
XLogP2.15
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.15
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

4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid
CID 6447285
2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid
CID 12536181
bis(4-[(4E)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid);piperazine
CID 6447286
ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
CID 14176152
4-[(4Z)-4-[(4-bromophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]butanoic acid
CID 134824256
(5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-methylimidazol-4-one
CID 102017980
tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
CID 139476155
(5Z)-2-methyl-5-[[4-[4-(N-phenylanilino)phenyl]phenyl]methylidene]-3-propylimidazol-4-one
CID 149261664
(5E)-5-benzylidene-3-(furan-2-ylmethyl)-2-methylimidazol-4-one
CID 177412479
3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid
CID 53270288
3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid
CID 3061003
2-amino-N-[2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]phenyl]acetamide
CID 10404643

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid?
The IUPAC name of 4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid (CID 6447270) is 4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid?
The canonical SMILES for 4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid is CC1=N/C(=C/c2ccccc2)C(=O)N1CCCC(=O)O.
What is the InChIKey of 4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid?
The InChIKey is LUULOQVSOKBMEV-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-11-16-13(10-12-6-3-2-4-7-12)15(20)17(11)9-5-8-14(18)19/h2-4,6-7,10H,5,8-9H2,1H3,(H,18,19)/b13-10+.
What are the key properties of 4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid?
4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid is sourced from PubChem (CID 6447270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).