4-[6-[(2-chloro-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butanoic acid;propanenitrile

C26H30ClN5O5 — CID 145163531

About 4-[6-[(2-chloro-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butanoic acid;propanenitrile

4-[6-[(2-chloro-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butanoic acid;propanenitrile (PubChem CID 145163531) has the molecular formula C26H30ClN5O5 and a molecular weight of 528.01 g/mol. Its IUPAC name is 4-[6-[(2-chloro-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butanoic acid;propanenitrile.

Molecular Properties

• Compound Name: 4-[6-[(2-chloro-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butanoic acid;propanenitrile
• PubChem CID: 145163531
• Molecular Formula: C26H30ClN5O5
• Molecular Weight: 528.01 g/mol
• Exact Mass: 527.19
• IUPAC Name: 4-[6-[(2-chloro-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butanoic acid;propanenitrile
• SMILES: CCC#N.COc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1Cl)C(C)=CC(C)(C)N2CCCC(=O)O
• InChI: InChI=1S/C23H25ClN4O5.C3H5N/c1-14-13-23(2,3)27(9-5-6-22(29)30)20-12-21(33-4)19(11-16(14)20)26-25-18-8-7-15(28(31)32)10-17(18)24;1-2-3-4/h7-8,10-13H,5-6,9H2,1-4H3,(H,29,30);2H2,1H3/b26-25+
• InChIKey: LTVCADJVCJFCSL-BTKVJIOYSA-N
• XLogP: 7.46
• TPSA: 141.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.01
LogP ≤ 5	7.46
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-chloro-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butanoic acid;propanenitrile?

The IUPAC name of 4-[6-[(2-chloro-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butanoic acid;propanenitrile (CID 145163531) is 4-[6-[(2-chloro-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butanoic acid;propanenitrile.

What is the SMILES notation for 4-[6-[(2-chloro-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butanoic acid;propanenitrile?

The canonical SMILES for 4-[6-[(2-chloro-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butanoic acid;propanenitrile is CCC#N.COc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1Cl)C(C)=CC(C)(C)N2CCCC(=O)O.

What is the InChIKey of 4-[6-[(2-chloro-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butanoic acid;propanenitrile?

The InChIKey is LTVCADJVCJFCSL-BTKVJIOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5.C3H5N/c1-14-13-23(2,3)27(9-5-6-22(29)30)20-12-21(33-4)19(11-16(14)20)26-25-18-8-7-15(28(31)32)10-17(18)24;1-2-3-4/h7-8,10-13H,5-6,9H2,1-4H3,(H,29,30);2H2,1H3/b26-25+;.

What are the key properties of 4-[6-[(2-chloro-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butanoic acid;propanenitrile?

4-[6-[(2-chloro-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butanoic acid;propanenitrile has a molecular weight of 528.01 g/mol, XLogP of 7.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(2-chloro-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethylquinolin-1-yl]butanoic acid;propanenitrile is sourced from PubChem (CID 145163531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).