ethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate

C21H18N2O4 — CID 54689780

IUPACethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C#N)=C(\O)C(=Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H18N2O4/c1-2-27-21(26)17(14-22)19(24)18(13-15-9-5-3-6-10-15)23-20(25)16-11-7-4-8-12-16/h3-13,24H,2H2,1H3,(H,23,25)/b18-13?,19-17-
InChIKeyLXAZOLXBGYUODO-IRRNJKCGSA-N
MW362.39 g/mol
LogP3.36
Rot. Bonds6

About ethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate

ethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate (PubChem CID 54689780) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate
PubChem CID54689780
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Nameethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C#N)=C(\O)C(=Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H18N2O4/c1-2-27-21(26)17(14-22)19(24)18(13-15-9-5-3-6-10-15)23-20(25)16-11-7-4-8-12-16/h3-13,24H,2H2,1H3,(H,23,25)/b18-13?,19-17-
InChIKeyLXAZOLXBGYUODO-IRRNJKCGSA-N
XLogP3.36
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.36
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

ethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate
CID 54679380
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676
ethyl 2-benzamidohex-2-enoate
CID 54135301
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
ethyl 2-benzamido-4-methylpent-2-enoate
CID 174918416
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
ethyl 2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 4038214
ethyl (Z)-2-benzamido-4-[ethoxy(methyl)phosphoryl]but-2-enoate
CID 68912357
ethyl (Z)-2-benzamido-4-[methoxy(methyl)phosphoryl]but-2-enoate
CID 68913158
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid
CID 4769146

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate?
The IUPAC name of ethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate (CID 54689780) is ethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate is CCOC(=O)/C(C#N)=C(\O)C(=Cc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of ethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate?
The InChIKey is LXAZOLXBGYUODO-IRRNJKCGSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-2-27-21(26)17(14-22)19(24)18(13-15-9-5-3-6-10-15)23-20(25)16-11-7-4-8-12-16/h3-13,24H,2H2,1H3,(H,23,25)/b18-13?,19-17-.
What are the key properties of ethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate?
ethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate has a molecular weight of 362.39 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-4-benzamido-2-cyano-3-hydroxy-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 54689780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).