[4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C31H22BrN3O6 — CID 98155756

About [4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 98155756) has the molecular formula C31H22BrN3O6 and a molecular weight of 612.44 g/mol. Its IUPAC name is [4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
• PubChem CID: 98155756
• Molecular Formula: C31H22BrN3O6
• Molecular Weight: 612.44 g/mol
• Exact Mass: 611.07
• IUPAC Name: [4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
• SMILES: O=C(N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
• InChI: InChI=1S/C31H22BrN3O6/c32-24-11-9-23(10-12-24)31(38)41-25-13-6-20(7-14-25)18-33-35-30(37)26(34-29(36)22-4-2-1-3-5-22)16-21-8-15-27-28(17-21)40-19-39-27/h1-18H,19H2,(H,34,36)(H,35,37)/b26-16-,33-18-
• InChIKey: YUGMQNJEGDKFDC-OJLJJKPISA-N
• XLogP: 5.32
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.44
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The IUPAC name of [4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 98155756) is [4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

What is the SMILES notation for [4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The canonical SMILES for [4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is O=C(N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1.

What is the InChIKey of [4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The InChIKey is YUGMQNJEGDKFDC-OJLJJKPISA-N. The full InChI is InChI=1S/C31H22BrN3O6/c32-24-11-9-23(10-12-24)31(38)41-25-13-6-20(7-14-25)18-33-35-30(37)26(34-29(36)22-4-2-1-3-5-22)16-21-8-15-27-28(17-21)40-19-39-27/h1-18H,19H2,(H,34,36)(H,35,37)/b26-16-,33-18-.

What are the key properties of [4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

[4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 612.44 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 98155756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).