ethyl (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate

C18H22N2O4 — CID 47073021

IUPACethyl (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(OC)c(OCC)c1)c1nccn1C
InChIInChI=1S/C18H22N2O4/c1-5-23-16-12-13(7-8-15(16)22-4)11-14(18(21)24-6-2)17-19-9-10-20(17)3/h7-12H,5-6H2,1-4H3/b14-11+
InChIKeyHDQXROIAXZLLEH-SDNWHVSQSA-N
MW330.38 g/mol
LogP2.93
Rot. Bonds7

About ethyl (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate

ethyl (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate (PubChem CID 47073021) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate
PubChem CID47073021
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(OC)c(OCC)c1)c1nccn1C
InChIInChI=1S/C18H22N2O4/c1-5-23-16-12-13(7-8-15(16)22-4)11-14(18(21)24-6-2)17-19-9-10-20(17)3/h7-12H,5-6H2,1-4H3/b14-11+
InChIKeyHDQXROIAXZLLEH-SDNWHVSQSA-N
XLogP2.93
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.93
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

ethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate
CID 47393875
ethyl (Z)-3-(3-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate
CID 95172250
methyl 4-[(Z)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate
CID 95172253
ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate
CID 60583250
ethyl 3-(2-chlorophenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate
CID 47393873
ethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 60523505
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 3955389
ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoate
CID 54463254
ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate
CID 85438887
ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate
CID 142710756
3-(3-ethoxy-4-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79335593

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate (CID 47073021) is ethyl (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc(OC)c(OCC)c1)c1nccn1C.
What is the InChIKey of ethyl (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate?
The InChIKey is HDQXROIAXZLLEH-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-5-23-16-12-13(7-8-15(16)22-4)11-14(18(21)24-6-2)17-19-9-10-20(17)3/h7-12H,5-6H2,1-4H3/b14-11+.
What are the key properties of ethyl (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate?
ethyl (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate has a molecular weight of 330.38 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate is sourced from PubChem (CID 47073021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).