(2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one

C28H24N2O3 — CID 18823610

About (2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one

(2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one (PubChem CID 18823610) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one
• PubChem CID: 18823610
• Molecular Formula: C28H24N2O3
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.18
• IUPAC Name: (2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one
• SMILES: Cc1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC(C)C)cc1)O2
• InChI: InChI=1S/C28H24N2O3/c1-18(2)32-23-12-10-20(11-13-23)27-21(17-30(29-27)22-7-5-4-6-8-22)16-26-28(31)24-15-19(3)9-14-25(24)33-26/h4-18H,1-3H3/b26-16-
• InChIKey: VQXHFTBNGZQFNR-QQXSKIMKSA-N
• XLogP: 6.25
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one?

The IUPAC name of (2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one (CID 18823610) is (2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one.

What is the SMILES notation for (2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one?

The canonical SMILES for (2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one is Cc1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC(C)C)cc1)O2.

What is the InChIKey of (2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one?

The InChIKey is VQXHFTBNGZQFNR-QQXSKIMKSA-N. The full InChI is InChI=1S/C28H24N2O3/c1-18(2)32-23-12-10-20(11-13-23)27-21(17-30(29-27)22-7-5-4-6-8-22)16-26-28(31)24-15-19(3)9-14-25(24)33-26/h4-18H,1-3H3/b26-16-.

What are the key properties of (2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one?

(2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 436.51 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 18823610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).