ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate

C20H14N4O3 — CID 1085475

IUPACethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(N)=C(C#N)C#N)o2)cc1
InChIInChI=1S/C20H14N4O3/c1-2-26-20(25)14-5-3-13(4-6-14)18-8-7-17(27-18)9-15(10-21)19(24)16(11-22)12-23/h3-9H,2,24H2,1H3/b15-9+
InChIKeyMBNOGTTVVVKNRF-OQLLNIDSSA-N
MW358.36 g/mol
LogP3.29
Rot. Bonds5

About ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate

ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate (PubChem CID 1085475) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
PubChem CID1085475
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC Nameethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(N)=C(C#N)C#N)o2)cc1
InChIInChI=1S/C20H14N4O3/c1-2-26-20(25)14-5-3-13(4-6-14)18-8-7-17(27-18)9-15(10-21)19(24)16(11-22)12-23/h3-9H,2,24H2,1H3/b15-9+
InChIKeyMBNOGTTVVVKNRF-OQLLNIDSSA-N
XLogP3.29
TPSA136.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6999719
butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6370746
ethyl 4-[5-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]furan-2-yl]benzoate
CID 124661670
ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate
CID 27128623
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 3134799
ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate
CID 126365236
ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 3745036
ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6384605
decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6238287
ethyl 4-[5-[(Z)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6384498

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate (CID 1085475) is ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(N)=C(C#N)C#N)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate?
The InChIKey is MBNOGTTVVVKNRF-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H14N4O3/c1-2-26-20(25)14-5-3-13(4-6-14)18-8-7-17(27-18)9-15(10-21)19(24)16(11-22)12-23/h3-9H,2,24H2,1H3/b15-9+.
What are the key properties of ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate?
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate has a molecular weight of 358.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate is sourced from PubChem (CID 1085475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).