ethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate

C24H25BrN2O4 — CID 60523505

IUPACethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(Br)c(OCC)c(OC)c1)c1nccn1Cc1ccccc1
InChIInChI=1S/C24H25BrN2O4/c1-4-30-22-20(25)14-18(15-21(22)29-3)13-19(24(28)31-5-2)23-26-11-12-27(23)16-17-9-7-6-8-10-17/h6-15H,4-5,16H2,1-3H3/b19-13+
InChIKeyPMKFGBQYQPWSJA-CPNJWEJPSA-N
MW485.38 g/mol
LogP5.20
Rot. Bonds9

About ethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate

ethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate (PubChem CID 60523505) has the molecular formula C24H25BrN2O4 and a molecular weight of 485.38 g/mol. Its IUPAC name is ethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate
PubChem CID60523505
Molecular FormulaC24H25BrN2O4
Molecular Weight485.38 g/mol
Exact Mass484.10
IUPAC Nameethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(Br)c(OCC)c(OC)c1)c1nccn1Cc1ccccc1
InChIInChI=1S/C24H25BrN2O4/c1-4-30-22-20(25)14-18(15-21(22)29-3)13-19(24(28)31-5-2)23-26-11-12-27(23)16-17-9-7-6-8-10-17/h6-15H,4-5,16H2,1-3H3/b19-13+
InChIKeyPMKFGBQYQPWSJA-CPNJWEJPSA-N
XLogP5.20
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.38
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate (CID 60523505) is ethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate is CCOC(=O)/C(=C/c1cc(Br)c(OCC)c(OC)c1)c1nccn1Cc1ccccc1.
What is the InChIKey of ethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The InChIKey is PMKFGBQYQPWSJA-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H25BrN2O4/c1-4-30-22-20(25)14-18(15-21(22)29-3)13-19(24(28)31-5-2)23-26-11-12-27(23)16-17-9-7-6-8-10-17/h6-15H,4-5,16H2,1-3H3/b19-13+.
What are the key properties of ethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
ethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate has a molecular weight of 485.38 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(1-benzylimidazol-2-yl)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 60523505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).