[3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone

C31H31N3O7 — CID 3446619

About [3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone

[3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone (PubChem CID 3446619) has the molecular formula C31H31N3O7 and a molecular weight of 557.60 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone
• PubChem CID: 3446619
• Molecular Formula: C31H31N3O7
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.22
• IUPAC Name: [3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone
• SMILES: COc1ccc(C=C2CCCC3C2=NN(C(=O)c2cccc([N+](=O)[O-])c2)C3c2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C31H31N3O7/c1-38-25-13-11-19(16-27(25)40-3)15-20-7-6-10-24-29(20)32-33(31(35)22-8-5-9-23(17-22)34(36)37)30(24)21-12-14-26(39-2)28(18-21)41-4/h5,8-9,11-18,24,30H,6-7,10H2,1-4H3
• InChIKey: XBCKJXJJUQENJG-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 112.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone?

The IUPAC name of [3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone (CID 3446619) is [3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone.

What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone?

The canonical SMILES for [3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone is COc1ccc(C=C2CCCC3C2=NN(C(=O)c2cccc([N+](=O)[O-])c2)C3c2ccc(OC)c(OC)c2)cc1OC.

What is the InChIKey of [3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone?

The InChIKey is XBCKJXJJUQENJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O7/c1-38-25-13-11-19(16-27(25)40-3)15-20-7-6-10-24-29(20)32-33(31(35)22-8-5-9-23(17-22)34(36)37)30(24)21-12-14-26(39-2)28(18-21)41-4/h5,8-9,11-18,24,30H,6-7,10H2,1-4H3.

What are the key properties of [3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone?

[3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone has a molecular weight of 557.60 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 3446619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).