1-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone

C36H36N2O4 — CID 6534160

About 1-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone

1-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone (PubChem CID 6534160) has the molecular formula C36H36N2O4 and a molecular weight of 560.69 g/mol. Its IUPAC name is 1-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone.

Molecular Properties

• Compound Name: 1-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone
• PubChem CID: 6534160
• Molecular Formula: C36H36N2O4
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.27
• IUPAC Name: 1-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone
• SMILES: CCOc1ccc(/C=C2\CCCC3C2=NN(C(=O)COc2ccc4ccccc4c2)C3c2ccc(OCC)cc2)cc1
• InChI: InChI=1S/C36H36N2O4/c1-3-40-30-17-12-25(13-18-30)22-29-10-7-11-33-35(29)37-38(36(33)27-15-19-31(20-16-27)41-4-2)34(39)24-42-32-21-14-26-8-5-6-9-28(26)23-32/h5-6,8-9,12-23,33,36H,3-4,7,10-11,24H2,1-2H3/b29-22+
• InChIKey: MERCMNUCTLCRON-QUPMIFSKSA-N
• XLogP: 7.84
• TPSA: 60.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone?

The IUPAC name of 1-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone (CID 6534160) is 1-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone.

What is the SMILES notation for 1-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone?

The canonical SMILES for 1-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone is CCOc1ccc(/C=C2\CCCC3C2=NN(C(=O)COc2ccc4ccccc4c2)C3c2ccc(OCC)cc2)cc1.

What is the InChIKey of 1-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone?

The InChIKey is MERCMNUCTLCRON-QUPMIFSKSA-N. The full InChI is InChI=1S/C36H36N2O4/c1-3-40-30-17-12-25(13-18-30)22-29-10-7-11-33-35(29)37-38(36(33)27-15-19-31(20-16-27)41-4-2)34(39)24-42-32-21-14-26-8-5-6-9-28(26)23-32/h5-6,8-9,12-23,33,36H,3-4,7,10-11,24H2,1-2H3/b29-22+.

What are the key properties of 1-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone?

1-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone has a molecular weight of 560.69 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone is sourced from PubChem (CID 6534160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).