[2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

C20H16BrNO4 — CID 8884498

IUPAC[2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C20H16BrNO4/c1-2-25-18-8-6-14(7-9-18)10-16(12-22)20(24)26-13-19(23)15-4-3-5-17(21)11-15/h3-11H,2,13H2,1H3/b16-10+
InChIKeyCPWWRCHVUHSSMJ-MHWRWJLKSA-N
MW414.26 g/mol
LogP4.18
Rot. Bonds7

About [2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

[2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 8884498) has the molecular formula C20H16BrNO4 and a molecular weight of 414.26 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID8884498
Molecular FormulaC20H16BrNO4
Molecular Weight414.26 g/mol
Exact Mass413.03
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C20H16BrNO4/c1-2-25-18-8-6-14(7-9-18)10-16(12-22)20(24)26-13-19(23)15-4-3-5-17(21)11-15/h3-11H,2,13H2,1H3/b16-10+
InChIKeyCPWWRCHVUHSSMJ-MHWRWJLKSA-N
XLogP4.18
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884482
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884568
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880390
[2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2645902
[2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537715
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537734
2-(3-bromophenoxy)ethyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506324
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
(2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884747
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884843
ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19174970

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (CID 8884498) is [2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is CPWWRCHVUHSSMJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H16BrNO4/c1-2-25-18-8-6-14(7-9-18)10-16(12-22)20(24)26-13-19(23)15-4-3-5-17(21)11-15/h3-11H,2,13H2,1H3/b16-10+.
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
[2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 414.26 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8884498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).