2-[(4-acetyloxyphenyl)diazenyl]benzoic acid;[4-[[2-(butylcarbamoyl)phenyl]diazenyl]phenyl] acetate;N-butyl-2-[[4-(dimethylamino)phenyl]diazenyl]benzamide;2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid

C68H72N12O10 — CID 164992484

About 2-[(4-acetyloxyphenyl)diazenyl]benzoic acid;[4-[[2-(butylcarbamoyl)phenyl]diazenyl]phenyl] acetate;N-butyl-2-[[4-(dimethylamino)phenyl]diazenyl]benzamide;2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid

2-[(4-acetyloxyphenyl)diazenyl]benzoic acid;[4-[[2-(butylcarbamoyl)phenyl]diazenyl]phenyl] acetate;N-butyl-2-[[4-(dimethylamino)phenyl]diazenyl]benzamide;2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid (PubChem CID 164992484) has the molecular formula C68H72N12O10 and a molecular weight of 1217.40 g/mol. Its IUPAC name is 2-[(4-acetyloxyphenyl)diazenyl]benzoic acid;[4-[[2-(butylcarbamoyl)phenyl]diazenyl]phenyl] acetate;N-butyl-2-[[4-(dimethylamino)phenyl]diazenyl]benzamide;2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(4-acetyloxyphenyl)diazenyl]benzoic acid;[4-[[2-(butylcarbamoyl)phenyl]diazenyl]phenyl] acetate;N-butyl-2-[[4-(dimethylamino)phenyl]diazenyl]benzamide;2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid
• PubChem CID: 164992484
• Molecular Formula: C68H72N12O10
• Molecular Weight: 1217.40 g/mol
• Exact Mass: 1216.55
• IUPAC Name: 2-[(4-acetyloxyphenyl)diazenyl]benzoic acid;[4-[[2-(butylcarbamoyl)phenyl]diazenyl]phenyl] acetate;N-butyl-2-[[4-(dimethylamino)phenyl]diazenyl]benzamide;2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid
• SMILES: CC(=O)Oc1ccc(/N=N/c2ccccc2C(=O)O)cc1.CCCCNC(=O)c1ccccc1/N=N/c1ccc(N(C)C)cc1.CCCCNC(=O)c1ccccc1/N=N/c1ccc(OC(C)=O)cc1.CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C19H24N4O.C19H21N3O3.C15H15N3O2.C15H12N2O4/c1-4-5-14-20-19(24)17-8-6-7-9-18(17)22-21-15-10-12-16(13-11-15)23(2)3;1-3-4-13-20-19(24)17-7-5-6-8-18(17)22-21-15-9-11-16(12-10-15)25-14(2)23;1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20;1-10(18)21-12-8-6-11(7-9-12)16-17-14-5-3-2-4-13(14)15(19)20/h6-13H,4-5,14H2,1-3H3,(H,20,24);5-12H,3-4,13H2,1-2H3,(H,20,24);3-10H,1-2H3,(H,19,20);2-9H,1H3,(H,19,20)/b2*22-21+;2*17-16+
• InChIKey: HBCHMWXAGHEHNH-PLIHCVQBSA-N
• XLogP: 16.85
• TPSA: 290.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.40
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyloxyphenyl)diazenyl]benzoic acid;[4-[[2-(butylcarbamoyl)phenyl]diazenyl]phenyl] acetate;N-butyl-2-[[4-(dimethylamino)phenyl]diazenyl]benzamide;2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid?

The IUPAC name of 2-[(4-acetyloxyphenyl)diazenyl]benzoic acid;[4-[[2-(butylcarbamoyl)phenyl]diazenyl]phenyl] acetate;N-butyl-2-[[4-(dimethylamino)phenyl]diazenyl]benzamide;2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid (CID 164992484) is 2-[(4-acetyloxyphenyl)diazenyl]benzoic acid;[4-[[2-(butylcarbamoyl)phenyl]diazenyl]phenyl] acetate;N-butyl-2-[[4-(dimethylamino)phenyl]diazenyl]benzamide;2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid.

What is the SMILES notation for 2-[(4-acetyloxyphenyl)diazenyl]benzoic acid;[4-[[2-(butylcarbamoyl)phenyl]diazenyl]phenyl] acetate;N-butyl-2-[[4-(dimethylamino)phenyl]diazenyl]benzamide;2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid?

The canonical SMILES for 2-[(4-acetyloxyphenyl)diazenyl]benzoic acid;[4-[[2-(butylcarbamoyl)phenyl]diazenyl]phenyl] acetate;N-butyl-2-[[4-(dimethylamino)phenyl]diazenyl]benzamide;2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid is CC(=O)Oc1ccc(/N=N/c2ccccc2C(=O)O)cc1.CCCCNC(=O)c1ccccc1/N=N/c1ccc(N(C)C)cc1.CCCCNC(=O)c1ccccc1/N=N/c1ccc(OC(C)=O)cc1.CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[(4-acetyloxyphenyl)diazenyl]benzoic acid;[4-[[2-(butylcarbamoyl)phenyl]diazenyl]phenyl] acetate;N-butyl-2-[[4-(dimethylamino)phenyl]diazenyl]benzamide;2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid?

The InChIKey is HBCHMWXAGHEHNH-PLIHCVQBSA-N. The full InChI is InChI=1S/C19H24N4O.C19H21N3O3.C15H15N3O2.C15H12N2O4/c1-4-5-14-20-19(24)17-8-6-7-9-18(17)22-21-15-10-12-16(13-11-15)23(2)3;1-3-4-13-20-19(24)17-7-5-6-8-18(17)22-21-15-9-11-16(12-10-15)25-14(2)23;1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20;1-10(18)21-12-8-6-11(7-9-12)16-17-14-5-3-2-4-13(14)15(19)20/h6-13H,4-5,14H2,1-3H3,(H,20,24);5-12H,3-4,13H2,1-2H3,(H,20,24);3-10H,1-2H3,(H,19,20);2-9H,1H3,(H,19,20)/b2*22-21+;2*17-16+.

What are the key properties of 2-[(4-acetyloxyphenyl)diazenyl]benzoic acid;[4-[[2-(butylcarbamoyl)phenyl]diazenyl]phenyl] acetate;N-butyl-2-[[4-(dimethylamino)phenyl]diazenyl]benzamide;2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid?

2-[(4-acetyloxyphenyl)diazenyl]benzoic acid;[4-[[2-(butylcarbamoyl)phenyl]diazenyl]phenyl] acetate;N-butyl-2-[[4-(dimethylamino)phenyl]diazenyl]benzamide;2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid has a molecular weight of 1217.40 g/mol, XLogP of 16.85, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetyloxyphenyl)diazenyl]benzoic acid;[4-[[2-(butylcarbamoyl)phenyl]diazenyl]phenyl] acetate;N-butyl-2-[[4-(dimethylamino)phenyl]diazenyl]benzamide;2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 164992484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).