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

C34H32N2O4 — CID 6524538

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

1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-1-yloxyethanone (PubChem CID 6524538) has the molecular formula C34H32N2O4 and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-1-yloxyethanone.

Molecular Properties

• Compound Name: 1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-1-yloxyethanone
• PubChem CID: 6524538
• Molecular Formula: C34H32N2O4
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.24
• IUPAC Name: 1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-1-yloxyethanone
• SMILES: COc1ccc(/C=C2\CCCC3C2=NN(C(=O)COc2cccc4ccccc24)C3c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C34H32N2O4/c1-38-27-17-13-23(14-18-27)21-26-9-5-11-30-33(26)35-36(34(30)25-15-19-28(39-2)20-16-25)32(37)22-40-31-12-6-8-24-7-3-4-10-29(24)31/h3-4,6-8,10,12-21,30,34H,5,9,11,22H2,1-2H3/b26-21+
• InChIKey: OKIHNZCDZBYKAC-YYADALCUSA-N
• XLogP: 7.06
• TPSA: 60.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-1-yloxyethanone (CID 6524538) is 1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-1-yloxyethanone.

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

The canonical SMILES for 1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-1-yloxyethanone is COc1ccc(/C=C2\CCCC3C2=NN(C(=O)COc2cccc4ccccc24)C3c2ccc(OC)cc2)cc1.

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

The InChIKey is OKIHNZCDZBYKAC-YYADALCUSA-N. The full InChI is InChI=1S/C34H32N2O4/c1-38-27-17-13-23(14-18-27)21-26-9-5-11-30-33(26)35-36(34(30)25-15-19-28(39-2)20-16-25)32(37)22-40-31-12-6-8-24-7-3-4-10-29(24)31/h3-4,6-8,10,12-21,30,34H,5,9,11,22H2,1-2H3/b26-21+.

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

1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-1-yloxyethanone has a molecular weight of 532.64 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-1-yloxyethanone is sourced from PubChem (CID 6524538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).