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

C22H15ClN2O4 — CID 1355661

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

2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 1355661) has the molecular formula C22H15ClN2O4 and a molecular weight of 406.83 g/mol. Its IUPAC name is 2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
• PubChem CID: 1355661
• Molecular Formula: C22H15ClN2O4
• Molecular Weight: 406.83 g/mol
• Exact Mass: 406.07
• IUPAC Name: 2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
• SMILES: Cc1ccc(NC(=O)C(C#N)=Cc2ccc(-c3ccccc3C(=O)O)o2)cc1Cl
• InChI: InChI=1S/C22H15ClN2O4/c1-13-6-7-15(11-19(13)23)25-21(26)14(12-24)10-16-8-9-20(29-16)17-4-2-3-5-18(17)22(27)28/h2-11H,1H3,(H,25,26)(H,27,28)
• InChIKey: CBAROPJUJNLTLG-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.83
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (CID 1355661) is 2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is Cc1ccc(NC(=O)C(C#N)=Cc2ccc(-c3ccccc3C(=O)O)o2)cc1Cl.

What is the InChIKey of 2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?

The InChIKey is CBAROPJUJNLTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O4/c1-13-6-7-15(11-19(13)23)25-21(26)14(12-24)10-16-8-9-20(29-16)17-4-2-3-5-18(17)22(27)28/h2-11H,1H3,(H,25,26)(H,27,28).

What are the key properties of 2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?

2-[5-[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 2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1355661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).