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

C22H15ClN2O4 — CID 1356063

IUPAC4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1Cl
InChIInChI=1S/C22H15ClN2O4/c1-13-2-7-17(11-19(13)23)25-21(26)16(12-24)10-18-8-9-20(29-18)14-3-5-15(6-4-14)22(27)28/h2-11H,1H3,(H,25,26)(H,27,28)/b16-10+
InChIKeyHGFRQVUSDMUGJU-MHWRWJLKSA-N
MW406.83 g/mol
LogP5.15
Rot. Bonds5

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

4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 1356063) has the molecular formula C22H15ClN2O4 and a molecular weight of 406.83 g/mol. Its IUPAC name is 4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
PubChem CID1356063
Molecular FormulaC22H15ClN2O4
Molecular Weight406.83 g/mol
Exact Mass406.07
IUPAC Name4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1Cl
InChIInChI=1S/C22H15ClN2O4/c1-13-2-7-17(11-19(13)23)25-21(26)16(12-24)10-18-8-9-20(29-18)14-3-5-15(6-4-14)22(27)28/h2-11H,1H3,(H,25,26)(H,27,28)/b16-10+
InChIKeyHGFRQVUSDMUGJU-MHWRWJLKSA-N
XLogP5.15
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.83
LogP ≤ 55.15
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'}

Analyze 4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[5-[(E)-3-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893
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-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 6067734
2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1355661
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 18863626
4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 2874734
(E)-2-cyano-N-(3,4-dichlorophenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863623
4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 4264913
3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1491468
4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 3748048
4-[5-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1268983
2-chloro-5-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 94846046

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (CID 1356063) is 4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1Cl.
What is the InChIKey of 4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The InChIKey is HGFRQVUSDMUGJU-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H15ClN2O4/c1-13-2-7-17(11-19(13)23)25-21(26)16(12-24)10-18-8-9-20(29-18)14-3-5-15(6-4-14)22(27)28/h2-11H,1H3,(H,25,26)(H,27,28)/b16-10+.
What are the key properties of 4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid has a molecular weight of 406.83 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1356063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).