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

C24H20N2O4 — CID 3745036

IUPACethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=C(C#N)C(=O)Nc3ccccc3C)o2)cc1
InChIInChI=1S/C24H20N2O4/c1-3-29-24(28)18-10-8-17(9-11-18)22-13-12-20(30-22)14-19(15-25)23(27)26-21-7-5-4-6-16(21)2/h4-14H,3H2,1-2H3,(H,26,27)
InChIKeyZGOVKDUBXONYKF-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.98
Rot. Bonds6

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

ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 3745036) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID3745036
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Nameethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=C(C#N)C(=O)Nc3ccccc3C)o2)cc1
InChIInChI=1S/C24H20N2O4/c1-3-29-24(28)18-10-8-17(9-11-18)22-13-12-20(30-22)14-19(15-25)23(27)26-21-7-5-4-6-16(21)2/h4-14H,3H2,1-2H3,(H,26,27)
InChIKeyZGOVKDUBXONYKF-UHFFFAOYSA-N
XLogP4.98
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 3134799
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-oxo-3-(propan-2-ylamino)prop-1-enyl]furan-2-yl]benzoate
CID 124661670
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2208518
ethyl 4-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4662350
ethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 46498564
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
ethyl 4-[5-[(Z)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6384498
ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6384605
ethyl 4-[5-[(Z)-3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 170918639
(E)-2-cyano-N-(2-ethylphenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863339

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 3745036) is ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=C(C#N)C(=O)Nc3ccccc3C)o2)cc1.
What is the InChIKey of ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is ZGOVKDUBXONYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-3-29-24(28)18-10-8-17(9-11-18)22-13-12-20(30-22)14-19(15-25)23(27)26-21-7-5-4-6-16(21)2/h4-14H,3H2,1-2H3,(H,26,27).
What are the key properties of ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 400.43 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 3745036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).