4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoic acid

C24H27N5O5 — CID 122595720

About 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoic acid

4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoic acid (PubChem CID 122595720) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoic acid
• PubChem CID: 122595720
• Molecular Formula: C24H27N5O5
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.20
• IUPAC Name: 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoic acid
• SMILES: COc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1C#N)C(C)CC(C)(C)N2CCCC(=O)O
• InChI: InChI=1S/C24H27N5O5/c1-15-13-24(2,3)28(9-5-6-23(30)31)21-12-22(34-4)20(11-18(15)21)27-26-19-8-7-17(29(32)33)10-16(19)14-25/h7-8,10-12,15H,5-6,9,13H2,1-4H3,(H,30,31)/b27-26+
• InChIKey: SECYWQFUHWORJA-CYYJNZCTSA-N
• XLogP: 5.85
• TPSA: 141.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoic acid?

The IUPAC name of 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoic acid (CID 122595720) is 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoic acid.

What is the SMILES notation for 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoic acid?

The canonical SMILES for 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoic acid is COc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1C#N)C(C)CC(C)(C)N2CCCC(=O)O.

What is the InChIKey of 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoic acid?

The InChIKey is SECYWQFUHWORJA-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-15-13-24(2,3)28(9-5-6-23(30)31)21-12-22(34-4)20(11-18(15)21)27-26-19-8-7-17(29(32)33)10-16(19)14-25/h7-8,10-12,15H,5-6,9,13H2,1-4H3,(H,30,31)/b27-26+.

What are the key properties of 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoic acid?

4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoic acid has a molecular weight of 465.51 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoic acid is sourced from PubChem (CID 122595720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).