ethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate

C21H17BrN2O4 — CID 54679380

IUPACethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate
SMILESCCOC(=O)/C(C#N)=C(O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H17BrN2O4/c1-2-28-21(27)17(13-23)19(25)18(12-14-8-10-16(22)11-9-14)24-20(26)15-6-4-3-5-7-15/h3-12,25H,2H2,1H3,(H,24,26)/b18-12+,19-17-
InChIKeySNAJJOCSGOXFJZ-LFQOXGNUSA-N
MW441.28 g/mol
LogP4.12
Rot. Bonds6

About ethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate

ethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate (PubChem CID 54679380) has the molecular formula C21H17BrN2O4 and a molecular weight of 441.28 g/mol. Its IUPAC name is ethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate
PubChem CID54679380
Molecular FormulaC21H17BrN2O4
Molecular Weight441.28 g/mol
Exact Mass440.04
IUPAC Nameethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate
SMILESCCOC(=O)/C(C#N)=C(O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H17BrN2O4/c1-2-28-21(27)17(13-23)19(25)18(12-14-8-10-16(22)11-9-14)24-20(26)15-6-4-3-5-7-15/h3-12,25H,2H2,1H3,(H,24,26)/b18-12+,19-17-
InChIKeySNAJJOCSGOXFJZ-LFQOXGNUSA-N
XLogP4.12
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-benzamido-4-methylpent-2-enoate
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ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
N-[(E)-3-(benzylamino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
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CID 4038214
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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate (CID 54679380) is ethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate is CCOC(=O)/C(C#N)=C(O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1.
What is the InChIKey of ethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate?
The InChIKey is SNAJJOCSGOXFJZ-LFQOXGNUSA-N. The full InChI is InChI=1S/C21H17BrN2O4/c1-2-28-21(27)17(13-23)19(25)18(12-14-8-10-16(22)11-9-14)24-20(26)15-6-4-3-5-7-15/h3-12,25H,2H2,1H3,(H,24,26)/b18-12+,19-17-.
What are the key properties of ethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate?
ethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate has a molecular weight of 441.28 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate is sourced from PubChem (CID 54679380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).