ethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate

C13H13NO4 — CID 177307249

IUPACethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate
SMILESCCOC(=O)C(C#N)=CCc1ccc(O)c(O)c1
InChIInChI=1S/C13H13NO4/c1-2-18-13(17)10(8-14)5-3-9-4-6-11(15)12(16)7-9/h4-7,15-16H,2-3H2,1H3
InChIKeyRVBHFLRFWMNOPT-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.65
Rot. Bonds4

About ethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate

ethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate (PubChem CID 177307249) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate
PubChem CID177307249
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate
SMILESCCOC(=O)C(C#N)=CCc1ccc(O)c(O)c1
InChIInChI=1S/C13H13NO4/c1-2-18-13(17)10(8-14)5-3-9-4-6-11(15)12(16)7-9/h4-7,15-16H,2-3H2,1H3
InChIKeyRVBHFLRFWMNOPT-UHFFFAOYSA-N
XLogP1.65
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate?
The IUPAC name of ethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate (CID 177307249) is ethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate.
What is the SMILES notation for ethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate?
The canonical SMILES for ethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate is CCOC(=O)C(C#N)=CCc1ccc(O)c(O)c1.
What is the InChIKey of ethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate?
The InChIKey is RVBHFLRFWMNOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-2-18-13(17)10(8-14)5-3-9-4-6-11(15)12(16)7-9/h4-7,15-16H,2-3H2,1H3.
What are the key properties of ethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate?
ethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate has a molecular weight of 247.25 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate is sourced from PubChem (CID 177307249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).