N-[3-[2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C31H27BrN6O3 — CID 3943780

About N-[3-[2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[3-[2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3943780) has the molecular formula C31H27BrN6O3 and a molecular weight of 611.50 g/mol. Its IUPAC name is N-[3-[2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 3943780
• Molecular Formula: C31H27BrN6O3
• Molecular Weight: 611.50 g/mol
• Exact Mass: 610.13
• IUPAC Name: N-[3-[2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2cc(/N=N/c3cccc(Br)c3)ccc2O)cc1
• InChI: InChI=1S/C31H27BrN6O3/c1-38(2)27-14-11-21(12-15-27)17-28(34-30(40)22-7-4-3-5-8-22)31(41)37-33-20-23-18-26(13-16-29(23)39)36-35-25-10-6-9-24(32)19-25/h3-20,39H,1-2H3,(H,34,40)(H,37,41)/b28-17?,33-20?,36-35+
• InChIKey: RIWIDXKYNMHBLQ-QROSNIPPSA-N
• XLogP: 6.56
• TPSA: 118.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.50
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 3943780) is N-[3-[2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2cc(/N=N/c3cccc(Br)c3)ccc2O)cc1.

What is the InChIKey of N-[3-[2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is RIWIDXKYNMHBLQ-QROSNIPPSA-N. The full InChI is InChI=1S/C31H27BrN6O3/c1-38(2)27-14-11-21(12-15-27)17-28(34-30(40)22-7-4-3-5-8-22)31(41)37-33-20-23-18-26(13-16-29(23)39)36-35-25-10-6-9-24(32)19-25/h3-20,39H,1-2H3,(H,34,40)(H,37,41)/b28-17?,33-20?,36-35+.

What are the key properties of N-[3-[2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[3-[2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 611.50 g/mol, XLogP of 6.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3943780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).