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

C29H27ClN2O3 — CID 6526556

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

(3-chlorophenyl)-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone (PubChem CID 6526556) has the molecular formula C29H27ClN2O3 and a molecular weight of 487.00 g/mol. Its IUPAC name is (3-chlorophenyl)-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone.

Molecular Properties

• Compound Name: (3-chlorophenyl)-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
• PubChem CID: 6526556
• Molecular Formula: C29H27ClN2O3
• Molecular Weight: 487.00 g/mol
• Exact Mass: 486.17
• IUPAC Name: (3-chlorophenyl)-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
• SMILES: COc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2cccc(Cl)c2)C3c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C29H27ClN2O3/c1-34-24-13-9-19(10-14-24)17-21-5-4-8-26-27(21)31-32(29(33)22-6-3-7-23(30)18-22)28(26)20-11-15-25(35-2)16-12-20/h3,6-7,9-18,26,28H,4-5,8H2,1-2H3/b21-17+
• InChIKey: BVUWWCYWGOARFJ-HEHNFIMWSA-N
• XLogP: 6.79
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.00
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3-chlorophenyl)-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone (CID 6526556) is (3-chlorophenyl)-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone.

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

The canonical SMILES for (3-chlorophenyl)-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone is COc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2cccc(Cl)c2)C3c2ccc(OC)cc2)cc1.

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

The InChIKey is BVUWWCYWGOARFJ-HEHNFIMWSA-N. The full InChI is InChI=1S/C29H27ClN2O3/c1-34-24-13-9-19(10-14-24)17-21-5-4-8-26-27(21)31-32(29(33)22-6-3-7-23(30)18-22)28(26)20-11-15-25(35-2)16-12-20/h3,6-7,9-18,26,28H,4-5,8H2,1-2H3/b21-17+.

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

(3-chlorophenyl)-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone has a molecular weight of 487.00 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone is sourced from PubChem (CID 6526556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).