[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate

C31H28ClN3O7 — CID 23963024

About [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate

[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate (PubChem CID 23963024) has the molecular formula C31H28ClN3O7 and a molecular weight of 590.03 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

• Compound Name: [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
• PubChem CID: 23963024
• Molecular Formula: C31H28ClN3O7
• Molecular Weight: 590.03 g/mol
• Exact Mass: 589.16
• IUPAC Name: [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
• SMILES: COc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C3c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C31H28ClN3O7/c1-40-23-11-6-19(7-12-23)16-21-4-3-5-25-29(21)33-34(30(25)20-8-13-24(41-2)14-9-20)28(36)18-42-31(37)22-10-15-26(32)27(17-22)35(38)39/h6-17,25,30H,3-5,18H2,1-2H3
• InChIKey: APNFOXSVYQBRFO-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 120.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.03
LogP ≤ 5	6.25
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 [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate?

The IUPAC name of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate (CID 23963024) is [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate.

What is the SMILES notation for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate?

The canonical SMILES for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate is COc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C3c2ccc(OC)cc2)cc1.

What is the InChIKey of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate?

The InChIKey is APNFOXSVYQBRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O7/c1-40-23-11-6-19(7-12-23)16-21-4-3-5-25-29(21)33-34(30(25)20-8-13-24(41-2)14-9-20)28(36)18-42-31(37)22-10-15-26(32)27(17-22)35(38)39/h6-17,25,30H,3-5,18H2,1-2H3.

What are the key properties of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate?

[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate has a molecular weight of 590.03 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 23963024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).