[4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

C32H27BrN4O4 — CID 43907125

About [4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate

[4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (PubChem CID 43907125) has the molecular formula C32H27BrN4O4 and a molecular weight of 611.50 g/mol. Its IUPAC name is [4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.

Molecular Properties

• Compound Name: [4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
• PubChem CID: 43907125
• Molecular Formula: C32H27BrN4O4
• Molecular Weight: 611.50 g/mol
• Exact Mass: 610.12
• IUPAC Name: [4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
• SMILES: CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)cc1
• InChI: InChI=1S/C32H27BrN4O4/c1-37(2)25-16-12-22(13-17-25)20-29(35-30(38)24-8-4-3-5-9-24)31(39)36-34-21-23-14-18-26(19-15-23)41-32(40)27-10-6-7-11-28(27)33/h3-21H,1-2H3,(H,35,38)(H,36,39)/b29-20-,34-21+
• InChIKey: PHQJRGJHOZUXFT-ZDQDAFGJSA-N
• XLogP: 5.66
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.50
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?

The IUPAC name of [4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (CID 43907125) is [4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.

What is the SMILES notation for [4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?

The canonical SMILES for [4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)cc1.

What is the InChIKey of [4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?

The InChIKey is PHQJRGJHOZUXFT-ZDQDAFGJSA-N. The full InChI is InChI=1S/C32H27BrN4O4/c1-37(2)25-16-12-22(13-17-25)20-29(35-30(38)24-8-4-3-5-9-24)31(39)36-34-21-23-14-18-26(19-15-23)41-32(40)27-10-6-7-11-28(27)33/h3-21H,1-2H3,(H,35,38)(H,36,39)/b29-20-,34-21+.

What are the key properties of [4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?

[4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate has a molecular weight of 611.50 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 43907125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).