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

C29H26ClN3O5 — CID 4097267

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

(4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone (PubChem CID 4097267) has the molecular formula C29H26ClN3O5 and a molecular weight of 532.00 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone.

Molecular Properties

• Compound Name: (4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
• PubChem CID: 4097267
• Molecular Formula: C29H26ClN3O5
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.16
• IUPAC Name: (4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
• SMILES: COc1ccc(C=C2CCCC3C2=NN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C3c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C29H26ClN3O5/c1-37-22-11-6-18(7-12-22)16-20-4-3-5-24-27(20)31-32(28(24)19-8-13-23(38-2)14-9-19)29(34)21-10-15-25(30)26(17-21)33(35)36/h6-17,24,28H,3-5H2,1-2H3
• InChIKey: HOIUIKFGAALZBD-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 94.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone (CID 4097267) is (4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone.

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

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

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

The InChIKey is HOIUIKFGAALZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O5/c1-37-22-11-6-18(7-12-22)16-20-4-3-5-24-27(20)31-32(28(24)19-8-13-23(38-2)14-9-19)29(34)21-10-15-25(30)26(17-21)33(35)36/h6-17,24,28H,3-5H2,1-2H3.

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

(4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone has a molecular weight of 532.00 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-3-nitrophenyl)-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone is sourced from PubChem (CID 4097267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).