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

C17H20N2O3 — CID 139476155

IUPACtert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
SMILESCC1=N/C(=C\c2ccccc2)C(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C17H20N2O3/c1-12-18-14(10-13-8-6-5-7-9-13)16(21)19(12)11-15(20)22-17(2,3)4/h5-10H,11H2,1-4H3/b14-10-
InChIKeyRKWRBVWXGHBCNM-UVTDQMKNSA-N
MW300.36 g/mol
LogP2.63
Rot. Bonds3

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

tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate (PubChem CID 139476155) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
PubChem CID139476155
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nametert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
SMILESCC1=N/C(=C\c2ccccc2)C(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C17H20N2O3/c1-12-18-14(10-13-8-6-5-7-9-13)16(21)19(12)11-15(20)22-17(2,3)4/h5-10H,11H2,1-4H3/b14-10-
InChIKeyRKWRBVWXGHBCNM-UVTDQMKNSA-N
XLogP2.63
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.63
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

ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
CID 14176152
2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid
CID 12536181
tert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
CID 139475652
tert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
CID 139475645
4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid
CID 6447270
tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 3398362
tert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate
CID 100949437
(5E)-5-benzylidene-3-(furan-2-ylmethyl)-2-methylimidazol-4-one
CID 177412479
tert-butyl 2-[(4Z)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
CID 139475609
(5Z)-2-methyl-5-[[4-[4-(N-phenylanilino)phenyl]phenyl]methylidene]-3-propylimidazol-4-one
CID 149261664
tert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
CID 101025937
tert-butyl 2-(2,3-dioxoindol-1-yl)acetate
CID 23517202

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate (CID 139476155) is tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate is CC1=N/C(=C\c2ccccc2)C(=O)N1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate?
The InChIKey is RKWRBVWXGHBCNM-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-12-18-14(10-13-8-6-5-7-9-13)16(21)19(12)11-15(20)22-17(2,3)4/h5-10H,11H2,1-4H3/b14-10-.
What are the key properties of tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate?
tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate has a molecular weight of 300.36 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate is sourced from PubChem (CID 139476155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).