(2Z)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-3H-inden-1-one

C27H20N2O3 — CID 92997798

About (2Z)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-3H-inden-1-one

(2Z)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-3H-inden-1-one (PubChem CID 92997798) has the molecular formula C27H20N2O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is (2Z)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-3H-inden-1-one.

Molecular Properties

• Compound Name: (2Z)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-3H-inden-1-one
• PubChem CID: 92997798
• Molecular Formula: C27H20N2O3
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.15
• IUPAC Name: (2Z)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-3H-inden-1-one
• SMILES: O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)Cc2ccccc21
• InChI: InChI=1S/C27H20N2O3/c30-27-20(14-18-6-4-5-9-23(18)27)15-21-17-29(22-7-2-1-3-8-22)28-26(21)19-10-11-24-25(16-19)32-13-12-31-24/h1-11,15-17H,12-14H2/b20-15-
• InChIKey: UGUNDCMHMNUTSP-HKWRFOASSA-N
• XLogP: 5.13
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	5.13
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)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-3H-inden-1-one?

The IUPAC name of (2Z)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-3H-inden-1-one (CID 92997798) is (2Z)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-3H-inden-1-one.

What is the SMILES notation for (2Z)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-3H-inden-1-one?

The canonical SMILES for (2Z)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-3H-inden-1-one is O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)Cc2ccccc21.

What is the InChIKey of (2Z)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-3H-inden-1-one?

The InChIKey is UGUNDCMHMNUTSP-HKWRFOASSA-N. The full InChI is InChI=1S/C27H20N2O3/c30-27-20(14-18-6-4-5-9-23(18)27)15-21-17-29(22-7-2-1-3-8-22)28-26(21)19-10-11-24-25(16-19)32-13-12-31-24/h1-11,15-17H,12-14H2/b20-15-.

What are the key properties of (2Z)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-3H-inden-1-one?

(2Z)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-3H-inden-1-one has a molecular weight of 420.47 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 92997798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).