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

C23H18N2O5 — CID 1269200

IUPAC4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESCCOc1ccc(NC(=O)C(C#N)=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)cc1
InChIInChI=1S/C23H18N2O5/c1-2-29-19-9-7-18(8-10-19)25-22(26)17(14-24)13-20-11-12-21(30-20)15-3-5-16(6-4-15)23(27)28/h3-13H,2H2,1H3,(H,25,26)(H,27,28)
InChIKeyAVXNBAYOVPECSG-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.59
Rot. Bonds7

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

4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 1269200) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
PubChem CID1269200
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESCCOc1ccc(NC(=O)C(C#N)=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)cc1
InChIInChI=1S/C23H18N2O5/c1-2-29-19-9-7-18(8-10-19)25-22(26)17(14-24)13-20-11-12-21(30-20)15-3-5-16(6-4-15)23(27)28/h3-13H,2H2,1H3,(H,25,26)(H,27,28)
InChIKeyAVXNBAYOVPECSG-UHFFFAOYSA-N
XLogP4.59
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.59
H-Bond Donors ≤ 52
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

4-[5-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 7782613
4-[5-[(E)-3-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893
4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 6067734
4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 2874734
3-[5-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 7326875
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
(Z)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 126029229
4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1356063
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 1352213
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188253
butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126069717

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (CID 1269200) is 4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is CCOc1ccc(NC(=O)C(C#N)=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)cc1.
What is the InChIKey of 4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The InChIKey is AVXNBAYOVPECSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-2-29-19-9-7-18(8-10-19)25-22(26)17(14-24)13-20-11-12-21(30-20)15-3-5-16(6-4-15)23(27)28/h3-13H,2H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid has a molecular weight of 402.41 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1269200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).