2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid

C22H14Cl2N2O4 — CID 5342377

About 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 5342377) has the molecular formula C22H14Cl2N2O4 and a molecular weight of 441.27 g/mol. Its IUPAC name is 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 5342377
• Molecular Formula: C22H14Cl2N2O4
• Molecular Weight: 441.27 g/mol
• Exact Mass: 440.03
• IUPAC Name: 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
• InChI: InChI=1S/C22H14Cl2N2O4/c1-12-17(21(27)26(25-12)15-4-2-3-14(23)10-15)11-16-6-8-20(30-16)13-5-7-19(24)18(9-13)22(28)29/h2-11H,1H3,(H,28,29)/b17-11+
• InChIKey: VWXSRBJMGWTPIA-GZTJUZNOSA-N
• XLogP: 5.76
• TPSA: 83.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.27
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 5342377) is 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1.

What is the InChIKey of 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is VWXSRBJMGWTPIA-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H14Cl2N2O4/c1-12-17(21(27)26(25-12)15-4-2-3-14(23)10-15)11-16-6-8-20(30-16)13-5-7-19(24)18(9-13)22(28)29/h2-11H,1H3,(H,28,29)/b17-11+.

What are the key properties of 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?

2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 441.27 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 5342377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).