ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate

C24H20N2O4 — CID 6070067

IUPACethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C24H20N2O4/c1-3-29-24(28)18-8-10-20(11-9-18)26-23(27)19(15-25)14-21-12-13-22(30-21)17-6-4-16(2)5-7-17/h4-14H,3H2,1-2H3,(H,26,27)/b19-14+
InChIKeyVEZRUAVRNQGENX-XMHGGMMESA-N
MW400.43 g/mol
LogP4.98
Rot. Bonds6

About ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate

ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate (PubChem CID 6070067) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
PubChem CID6070067
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Nameethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C24H20N2O4/c1-3-29-24(28)18-8-10-20(11-9-18)26-23(27)19(15-25)14-21-12-13-22(30-21)17-6-4-16(2)5-7-17/h4-14H,3H2,1-2H3,(H,26,27)/b19-14+
InChIKeyVEZRUAVRNQGENX-XMHGGMMESA-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'}

Analyze ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate with MolForge

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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-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4662350
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-oxo-3-(propan-2-ylamino)prop-1-enyl]furan-2-yl]benzoate
CID 124661670
butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126069717
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
ethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 46498564
4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1269200
4-[5-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 7782613
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
4-[5-[(E)-3-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893
ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6384605

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate (CID 6070067) is ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C)cc3)o2)cc1.
What is the InChIKey of ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
The InChIKey is VEZRUAVRNQGENX-XMHGGMMESA-N. The full InChI is InChI=1S/C24H20N2O4/c1-3-29-24(28)18-8-10-20(11-9-18)26-23(27)19(15-25)14-21-12-13-22(30-21)17-6-4-16(2)5-7-17/h4-14H,3H2,1-2H3,(H,26,27)/b19-14+.
What are the key properties of ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]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-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 6070067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).