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

C23H18N2O4 — CID 1491468

IUPAC3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESCc1ccc(NC(=O)C(C#N)=Cc2ccc(-c3cccc(C(=O)O)c3)o2)cc1C
InChIInChI=1S/C23H18N2O4/c1-14-6-7-19(10-15(14)2)25-22(26)18(13-24)12-20-8-9-21(29-20)16-4-3-5-17(11-16)23(27)28/h3-12H,1-2H3,(H,25,26)(H,27,28)
InChIKeyRVPHTUDKLPIZIG-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.81
Rot. Bonds5

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

3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 1491468) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
PubChem CID1491468
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESCc1ccc(NC(=O)C(C#N)=Cc2ccc(-c3cccc(C(=O)O)c3)o2)cc1C
InChIInChI=1S/C23H18N2O4/c1-14-6-7-19(10-15(14)2)25-22(26)18(13-24)12-20-8-9-21(29-20)16-4-3-5-17(11-16)23(27)28/h3-12H,1-2H3,(H,25,26)(H,27,28)
InChIKeyRVPHTUDKLPIZIG-UHFFFAOYSA-N
XLogP4.81
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 26478655
4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1356063
2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4582839
4-[5-[(E)-3-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893
4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 4264913
(E)-N-(3-chlorophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1372972
4-[5-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1268983
4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 6067734
(Z)-N-(4-chlorophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1124891
(E)-2-cyano-N-(3,4-dichlorophenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863623
3-[5-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 7326875
4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid
CID 1269349

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (CID 1491468) is 3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is Cc1ccc(NC(=O)C(C#N)=Cc2ccc(-c3cccc(C(=O)O)c3)o2)cc1C.
What is the InChIKey of 3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The InChIKey is RVPHTUDKLPIZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-14-6-7-19(10-15(14)2)25-22(26)18(13-24)12-20-8-9-21(29-20)16-4-3-5-17(11-16)23(27)28/h3-12H,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid has a molecular weight of 386.41 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1491468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).