methyl 4-[(E)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate

C17H18N2O4 — CID 51093301

IUPACmethyl 4-[(E)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)/C(=C/c1ccc(C(=O)OC)cc1)c1nccn1C
InChIInChI=1S/C17H18N2O4/c1-4-23-17(21)14(15-18-9-10-19(15)2)11-12-5-7-13(8-6-12)16(20)22-3/h5-11H,4H2,1-3H3/b14-11+
InChIKeyMLUKSXJBKAUSHP-SDNWHVSQSA-N
MW314.34 g/mol
LogP2.31
Rot. Bonds5

About methyl 4-[(E)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate (PubChem CID 51093301) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 4-[(E)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate
PubChem CID51093301
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl 4-[(E)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)/C(=C/c1ccc(C(=O)OC)cc1)c1nccn1C
InChIInChI=1S/C17H18N2O4/c1-4-23-17(21)14(15-18-9-10-19(15)2)11-12-5-7-13(8-6-12)16(20)22-3/h5-11H,4H2,1-3H3/b14-11+
InChIKeyMLUKSXJBKAUSHP-SDNWHVSQSA-N
XLogP2.31
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(Z)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate
CID 95172253
ethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate
CID 47393875
ethyl (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate
CID 47073021
ethyl (Z)-3-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate
CID 95172250
methyl 4-[(E)-2-(1-methylimidazol-2-yl)ethenyl]benzoate
CID 67046521
ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate
CID 58066133
ethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate
CID 76870186
methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate
CID 2880570
ethyl (E)-2-phenyl-3-pyridin-4-ylprop-2-enoate
CID 71746947
ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate
CID 60583250
methyl 4-(3-hydroxy-2-methylprop-1-enyl)benzoate
CID 79335128
methyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 43938152

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate (CID 51093301) is methyl 4-[(E)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate is CCOC(=O)/C(=C/c1ccc(C(=O)OC)cc1)c1nccn1C.
What is the InChIKey of methyl 4-[(E)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is MLUKSXJBKAUSHP-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-4-23-17(21)14(15-18-9-10-19(15)2)11-12-5-7-13(8-6-12)16(20)22-3/h5-11H,4H2,1-3H3/b14-11+.
What are the key properties of methyl 4-[(E)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 314.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 51093301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).