2-[4-[(E)-2-cyano-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C21H14N2O7 — CID 54707414

IUPAC2-[4-[(E)-2-cyano-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCOC(=O)/C(C#N)=C(/O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C21H14N2O7/c1-2-30-21(29)16(10-22)17(24)11-3-6-13(7-4-11)23-18(25)14-8-5-12(20(27)28)9-15(14)19(23)26/h3-9,24H,2H2,1H3,(H,27,28)/b17-16+
InChIKeyXBXAHOZZTYBNPH-WUKNDPDISA-N
MW406.35 g/mol
LogP2.54
Rot. Bonds5

About 2-[4-[(E)-2-cyano-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-[(E)-2-cyano-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 54707414) has the molecular formula C21H14N2O7 and a molecular weight of 406.35 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID54707414
Molecular FormulaC21H14N2O7
Molecular Weight406.35 g/mol
Exact Mass406.08
IUPAC Name2-[4-[(E)-2-cyano-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCOC(=O)/C(C#N)=C(/O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C21H14N2O7/c1-2-30-21(29)16(10-22)17(24)11-3-6-13(7-4-11)23-18(25)14-8-5-12(20(27)28)9-15(14)19(23)26/h3-9,24H,2H2,1H3,(H,27,28)/b17-16+
InChIKeyXBXAHOZZTYBNPH-WUKNDPDISA-N
XLogP2.54
TPSA145.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
ethyl (E)-2-cyano-3-[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate
CID 98121547
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652
ethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate
CID 124774966
2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 171396123
2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1268917
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 5214128
ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050
2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
CID 61498776
4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid
CID 18411559

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[4-[(E)-2-cyano-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 54707414) is 2-[4-[(E)-2-cyano-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(E)-2-cyano-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(E)-2-cyano-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is CCOC(=O)/C(C#N)=C(/O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-[4-[(E)-2-cyano-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is XBXAHOZZTYBNPH-WUKNDPDISA-N. The full InChI is InChI=1S/C21H14N2O7/c1-2-30-21(29)16(10-22)17(24)11-3-6-13(7-4-11)23-18(25)14-8-5-12(20(27)28)9-15(14)19(23)26/h3-9,24H,2H2,1H3,(H,27,28)/b17-16+.
What are the key properties of 2-[4-[(E)-2-cyano-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[4-[(E)-2-cyano-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 406.35 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 54707414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).