ethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate

C24H26N2O3 — CID 76870186

IUPACethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(C=C(C(=O)OCC)c2nccn2Cc2ccccc2)cc1
InChIInChI=1S/C24H26N2O3/c1-3-16-29-21-12-10-19(11-13-21)17-22(24(27)28-4-2)23-25-14-15-26(23)18-20-8-6-5-7-9-20/h5-15,17H,3-4,16,18H2,1-2H3
InChIKeyWERPTTHBLFKGQV-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.82
Rot. Bonds9

About ethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate

ethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate (PubChem CID 76870186) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is ethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate
PubChem CID76870186
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Nameethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(C=C(C(=O)OCC)c2nccn2Cc2ccccc2)cc1
InChIInChI=1S/C24H26N2O3/c1-3-16-29-21-12-10-19(11-13-21)17-22(24(27)28-4-2)23-25-14-15-26(23)18-20-8-6-5-7-9-20/h5-15,17H,3-4,16,18H2,1-2H3
InChIKeyWERPTTHBLFKGQV-UHFFFAOYSA-N
XLogP4.82
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate (CID 76870186) is ethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(C=C(C(=O)OCC)c2nccn2Cc2ccccc2)cc1.
What is the InChIKey of ethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate?
The InChIKey is WERPTTHBLFKGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-3-16-29-21-12-10-19(11-13-21)17-22(24(27)28-4-2)23-25-14-15-26(23)18-20-8-6-5-7-9-20/h5-15,17H,3-4,16,18H2,1-2H3.
What are the key properties of ethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate?
ethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate has a molecular weight of 390.48 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 76870186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).