ethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate

C15H11NO4 — CID 129188281

IUPACethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate
SMILESCCOC(=O)c1ccc(C#N)c(-c2ccc(C=O)o2)c1
InChIInChI=1S/C15H11NO4/c1-2-19-15(18)10-3-4-11(8-16)13(7-10)14-6-5-12(9-17)20-14/h3-7,9H,2H2,1H3
InChIKeyFKGZEUCGVTXGMQ-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.81
Rot. Bonds4

About ethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate

ethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate (PubChem CID 129188281) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is ethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate
PubChem CID129188281
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Nameethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate
SMILESCCOC(=O)c1ccc(C#N)c(-c2ccc(C=O)o2)c1
InChIInChI=1S/C15H11NO4/c1-2-19-15(18)10-3-4-11(8-16)13(7-10)14-6-5-12(9-17)20-14/h3-7,9H,2H2,1H3
InChIKeyFKGZEUCGVTXGMQ-UHFFFAOYSA-N
XLogP2.81
TPSA80.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate
CID 169333618
ethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate
CID 169333206
ethyl 4-cyano-3-(2-methylnaphthalen-1-yl)benzoate
CID 70133266
ethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate
CID 169335171
propan-2-yl 4-chloro-3-(5-formylfuran-2-yl)benzoate
CID 169332455
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
ethyl 4-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 19109473
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate
CID 126365236
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
5-(5-acetyl-2-bromophenyl)furan-2-carbaldehyde
CID 169335903
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate?
The IUPAC name of ethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate (CID 129188281) is ethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate.
What is the SMILES notation for ethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate?
The canonical SMILES for ethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate is CCOC(=O)c1ccc(C#N)c(-c2ccc(C=O)o2)c1.
What is the InChIKey of ethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate?
The InChIKey is FKGZEUCGVTXGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c1-2-19-15(18)10-3-4-11(8-16)13(7-10)14-6-5-12(9-17)20-14/h3-7,9H,2H2,1H3.
What are the key properties of ethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate?
ethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate has a molecular weight of 269.26 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate is sourced from PubChem (CID 129188281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).