ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate

C15H16N2O3 — CID 14176152

IUPACethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=C/c2ccccc2)N=C1C
InChIInChI=1S/C15H16N2O3/c1-3-20-14(18)10-17-11(2)16-13(15(17)19)9-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3/b13-9-
InChIKeyOFVHWRUCGAHNIH-LCYFTJDESA-N
MW272.30 g/mol
LogP1.85
Rot. Bonds4

About ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate

ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate (PubChem CID 14176152) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
PubChem CID14176152
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Nameethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=C/c2ccccc2)N=C1C
InChIInChI=1S/C15H16N2O3/c1-3-20-14(18)10-17-11(2)16-13(15(17)19)9-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3/b13-9-
InChIKeyOFVHWRUCGAHNIH-LCYFTJDESA-N
XLogP1.85
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid
CID 12536181
tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
CID 139476155
4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid
CID 6447270
(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
ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate
CID 110188971
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230692
(5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-methylimidazol-4-one
CID 102017980
4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid
CID 6447285
ethyl 2-[(4E)-1-methyl-4-[(4-methylphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate
CID 56697266
ethyl 4-[(4Z)-4-benzylidene-2-ethylsulfanyl-5-oxoimidazol-1-yl]benzoate
CID 155900965
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 ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate (CID 14176152) is ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate is CCOC(=O)CN1C(=O)/C(=C/c2ccccc2)N=C1C.
What is the InChIKey of ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate?
The InChIKey is OFVHWRUCGAHNIH-LCYFTJDESA-N. The full InChI is InChI=1S/C15H16N2O3/c1-3-20-14(18)10-17-11(2)16-13(15(17)19)9-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3/b13-9-.
What are the key properties of ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate?
ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate has a molecular weight of 272.30 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate is sourced from PubChem (CID 14176152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).