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

C23H17N2O5- — CID 7326875

IUPAC3-[5-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)cc1
InChIInChI=1S/C23H18N2O5/c1-2-29-19-8-6-18(7-9-19)25-22(26)17(14-24)13-20-10-11-21(30-20)15-4-3-5-16(12-15)23(27)28/h3-13H,2H2,1H3,(H,25,26)(H,27,28)/p-1/b17-13+
InChIKeySWPJIHDZLLHPFW-GHRIWEEISA-M
MW401.40 g/mol
LogP3.25
Rot. Bonds7

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

3-[5-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 7326875) has the molecular formula C23H17N2O5- and a molecular weight of 401.40 g/mol. Its IUPAC name is 3-[5-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name3-[5-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID7326875
Molecular FormulaC23H17N2O5-
Molecular Weight401.40 g/mol
Exact Mass401.11
IUPAC Name3-[5-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)cc1
InChIInChI=1S/C23H18N2O5/c1-2-29-19-8-6-18(7-9-19)25-22(26)17(14-24)13-20-10-11-21(30-20)15-4-3-5-16(12-15)23(27)28/h3-13H,2H2,1H3,(H,25,26)(H,27,28)/p-1/b17-13+
InChIKeySWPJIHDZLLHPFW-GHRIWEEISA-M
XLogP3.25
TPSA115.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-[5-(3-fluorophenyl)furan-2-yl]prop-2-enamide
CID 126019855
(Z)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 126029229
2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1351131
3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1491468
4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 7299730
(E)-2-cyano-N-(4-ethylphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6103452
(E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863333
(Z)-N-(4-chlorophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1124891
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 3443943
(E)-N-(3-chlorophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1372972

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of 3-[5-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 7326875) is 3-[5-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for 3-[5-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for 3-[5-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)cc1.
What is the InChIKey of 3-[5-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is SWPJIHDZLLHPFW-GHRIWEEISA-M. The full InChI is InChI=1S/C23H18N2O5/c1-2-29-19-8-6-18(7-9-19)25-22(26)17(14-24)13-20-10-11-21(30-20)15-4-3-5-16(12-15)23(27)28/h3-13H,2H2,1H3,(H,25,26)(H,27,28)/p-1/b17-13+.
What are the key properties of 3-[5-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
3-[5-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 401.40 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 7326875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).