2-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid

C30H28N2O5 — CID 6219392

About 2-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid

2-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid (PubChem CID 6219392) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid
• PubChem CID: 6219392
• Molecular Formula: C30H28N2O5
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.20
• IUPAC Name: 2-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid
• SMILES: COc1ccc(/C=C2/CCCC3C2=NN(C(=O)c2ccccc2C(=O)O)C3c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C30H28N2O5/c1-36-22-14-10-19(11-15-22)18-21-6-5-9-26-27(21)31-32(28(26)20-12-16-23(37-2)17-13-20)29(33)24-7-3-4-8-25(24)30(34)35/h3-4,7-8,10-18,26,28H,5-6,9H2,1-2H3,(H,34,35)/b21-18-
• InChIKey: SRLCPUQDDJJIHT-UZYVYHOESA-N
• XLogP: 5.84
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid?

The IUPAC name of 2-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid (CID 6219392) is 2-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid.

What is the SMILES notation for 2-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid?

The canonical SMILES for 2-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid is COc1ccc(/C=C2/CCCC3C2=NN(C(=O)c2ccccc2C(=O)O)C3c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid?

The InChIKey is SRLCPUQDDJJIHT-UZYVYHOESA-N. The full InChI is InChI=1S/C30H28N2O5/c1-36-22-14-10-19(11-15-22)18-21-6-5-9-26-27(21)31-32(28(26)20-12-16-23(37-2)17-13-20)29(33)24-7-3-4-8-25(24)30(34)35/h3-4,7-8,10-18,26,28H,5-6,9H2,1-2H3,(H,34,35)/b21-18-.

What are the key properties of 2-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid?

2-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid has a molecular weight of 496.56 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid is sourced from PubChem (CID 6219392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).