ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate

C13H14N2O4 — CID 8812536

IUPACethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(OC)c(O)c1
InChIInChI=1S/C13H14N2O4/c1-3-19-13(17)9(7-14)8-15-10-4-5-12(18-2)11(16)6-10/h4-6,8,15-16H,3H2,1-2H3/b9-8+
InChIKeyYZGTYOZXGIYNBD-CMDGGOBGSA-N
MW262.26 g/mol
LogP1.78
Rot. Bonds5

About ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate

ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate (PubChem CID 8812536) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
PubChem CID8812536
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Nameethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(OC)c(O)c1
InChIInChI=1S/C13H14N2O4/c1-3-19-13(17)9(7-14)8-15-10-4-5-12(18-2)11(16)6-10/h4-6,8,15-16H,3H2,1-2H3/b9-8+
InChIKeyYZGTYOZXGIYNBD-CMDGGOBGSA-N
XLogP1.78
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate
CID 86584499
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
CID 46231354
methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate
CID 19629030
ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate
CID 177021284
ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate
CID 67474100
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate
CID 17169949

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate (CID 8812536) is ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccc(OC)c(O)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate?
The InChIKey is YZGTYOZXGIYNBD-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-3-19-13(17)9(7-14)8-15-10-4-5-12(18-2)11(16)6-10/h4-6,8,15-16H,3H2,1-2H3/b9-8+.
What are the key properties of ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate?
ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate has a molecular weight of 262.26 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate is sourced from PubChem (CID 8812536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).