4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid

C14H11NO6 — CID 139578158

IUPAC4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid
SMILESCCOC(=O)/C(C#N)=C/c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C14H11NO6/c1-2-21-14(20)9(7-15)5-8-3-4-10(12(16)17)11(6-8)13(18)19/h3-6H,2H2,1H3,(H,16,17)(H,18,19)/b9-5+
InChIKeyJGGBPQALHMLAMM-WEVVVXLNSA-N
MW289.24 g/mol
LogP1.55
Rot. Bonds5

About 4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid

4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid (PubChem CID 139578158) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is 4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid.

Molecular Properties

Compound Name4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid
PubChem CID139578158
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid
SMILESCCOC(=O)/C(C#N)=C/c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C14H11NO6/c1-2-21-14(20)9(7-15)5-8-3-4-10(12(16)17)11(6-8)13(18)19/h3-6H,2H2,1H3,(H,16,17)(H,18,19)/b9-5+
InChIKeyJGGBPQALHMLAMM-WEVVVXLNSA-N
XLogP1.55
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 51.55
H-Bond Donors ≤ 52
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

ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 6515924
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl (Z)-2-cyano-3-[4-[(E)-2-cyano-5-hydroxy-3-oxopent-1-en-4-ynyl]phenyl]prop-2-enoate
CID 157179628
5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
CID 139578090
potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide
CID 135072604
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
CID 50871424
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate
CID 958230

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid?
The IUPAC name of 4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid (CID 139578158) is 4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid.
What is the SMILES notation for 4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid?
The canonical SMILES for 4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid is CCOC(=O)/C(C#N)=C/c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid?
The InChIKey is JGGBPQALHMLAMM-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H11NO6/c1-2-21-14(20)9(7-15)5-8-3-4-10(12(16)17)11(6-8)13(18)19/h3-6H,2H2,1H3,(H,16,17)(H,18,19)/b9-5+.
What are the key properties of 4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid?
4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid has a molecular weight of 289.24 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid is sourced from PubChem (CID 139578158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).