methyl 3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]imidazol-4-yl]prop-2-enoate

C17H18N2O4 — CID 54477446

IUPACmethyl 3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]imidazol-4-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cn(Cc2ccc(CC(=O)OC)cc2)cn1
InChIInChI=1S/C17H18N2O4/c1-22-16(20)8-7-15-11-19(12-18-15)10-14-5-3-13(4-6-14)9-17(21)23-2/h3-8,11-12H,9-10H2,1-2H3
InChIKeyXMOZJFSJWYTQCQ-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.83
Rot. Bonds6

About methyl 3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]imidazol-4-yl]prop-2-enoate

methyl 3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]imidazol-4-yl]prop-2-enoate (PubChem CID 54477446) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]imidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]imidazol-4-yl]prop-2-enoate
PubChem CID54477446
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl 3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]imidazol-4-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cn(Cc2ccc(CC(=O)OC)cc2)cn1
InChIInChI=1S/C17H18N2O4/c1-22-16(20)8-7-15-11-19(12-18-15)10-14-5-3-13(4-6-14)9-17(21)23-2/h3-8,11-12H,9-10H2,1-2H3
InChIKeyXMOZJFSJWYTQCQ-UHFFFAOYSA-N
XLogP1.83
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]imidazol-4-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]imidazol-4-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]imidazol-4-yl]prop-2-enoate (CID 54477446) is methyl 3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]imidazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]imidazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]imidazol-4-yl]prop-2-enoate is COC(=O)C=Cc1cn(Cc2ccc(CC(=O)OC)cc2)cn1.
What is the InChIKey of methyl 3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]imidazol-4-yl]prop-2-enoate?
The InChIKey is XMOZJFSJWYTQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-22-16(20)8-7-15-11-19(12-18-15)10-14-5-3-13(4-6-14)9-17(21)23-2/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of methyl 3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]imidazol-4-yl]prop-2-enoate?
methyl 3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]imidazol-4-yl]prop-2-enoate has a molecular weight of 314.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]imidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 54477446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).