(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one

C23H15ClN2O4 — CID 5442551

About (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one

(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one (PubChem CID 5442551) has the molecular formula C23H15ClN2O4 and a molecular weight of 418.84 g/mol. Its IUPAC name is (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
• PubChem CID: 5442551
• Molecular Formula: C23H15ClN2O4
• Molecular Weight: 418.84 g/mol
• Exact Mass: 418.07
• IUPAC Name: (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
• SMILES: CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)COC3=O)o1
• InChI: InChI=1S/C23H15ClN2O4/c1-13-20(22(27)26(25-13)17-4-2-3-16(24)10-17)11-18-6-8-21(30-18)14-5-7-19-15(9-14)12-29-23(19)28/h2-11H,12H2,1H3/b20-11-
• InChIKey: DELFQMFYMHQQHD-JAIQZWGSSA-N
• XLogP: 5.08
• TPSA: 72.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.84
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one?

The IUPAC name of (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one (CID 5442551) is (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one.

What is the SMILES notation for (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one?

The canonical SMILES for (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one is CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)COC3=O)o1.

What is the InChIKey of (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one?

The InChIKey is DELFQMFYMHQQHD-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H15ClN2O4/c1-13-20(22(27)26(25-13)17-4-2-3-16(24)10-17)11-18-6-8-21(30-18)14-5-7-19-15(9-14)12-29-23(19)28/h2-11H,12H2,1H3/b20-11-.

What are the key properties of (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one?

(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one has a molecular weight of 418.84 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one is sourced from PubChem (CID 5442551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).