ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate

C21H22N2O5 — CID 6999719

IUPACethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)OCCN(C)C)o2)cc1
InChIInChI=1S/C21H22N2O5/c1-4-26-20(24)16-7-5-15(6-8-16)19-10-9-18(28-19)13-17(14-22)21(25)27-12-11-23(2)3/h5-10,13H,4,11-12H2,1-3H3/b17-13-
InChIKeyRCALVBQYNQSLKP-LGMDPLHJSA-N
MW382.42 g/mol
LogP3.14
Rot. Bonds8

About ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate

ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 6999719) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID6999719
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)OCCN(C)C)o2)cc1
InChIInChI=1S/C21H22N2O5/c1-4-26-20(24)16-7-5-15(6-8-16)19-10-9-18(28-19)13-17(14-22)21(25)27-12-11-23(2)3/h5-10,13H,4,11-12H2,1-3H3/b17-13-
InChIKeyRCALVBQYNQSLKP-LGMDPLHJSA-N
XLogP3.14
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]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
butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6370746
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
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-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-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6384605
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
butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 5292135

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 6999719) is ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)OCCN(C)C)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is RCALVBQYNQSLKP-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-4-26-20(24)16-7-5-15(6-8-16)19-10-9-18(28-19)13-17(14-22)21(25)27-12-11-23(2)3/h5-10,13H,4,11-12H2,1-3H3/b17-13-.
What are the key properties of ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 382.42 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 6999719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).