[4-bromo-2-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C30H32Br2N2O4 — CID 6155079

About [4-bromo-2-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[4-bromo-2-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 6155079) has the molecular formula C30H32Br2N2O4 and a molecular weight of 644.40 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
• PubChem CID: 6155079
• Molecular Formula: C30H32Br2N2O4
• Molecular Weight: 644.40 g/mol
• Exact Mass: 642.07
• IUPAC Name: [4-bromo-2-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C\c2cc(Br)ccc2OC(=O)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C30H32Br2N2O4/c1-29(2,3)19-30(4,5)22-8-13-25(14-9-22)37-18-27(35)34-33-17-21-16-24(32)12-15-26(21)38-28(36)20-6-10-23(31)11-7-20/h6-17H,18-19H2,1-5H3,(H,34,35)/b33-17-
• InChIKey: DRZJIETWBWQEFE-FZPRHHONSA-N
• XLogP: 7.67
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.40
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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-bromo-2-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The IUPAC name of [4-bromo-2-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 6155079) is [4-bromo-2-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

What is the SMILES notation for [4-bromo-2-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The canonical SMILES for [4-bromo-2-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C\c2cc(Br)ccc2OC(=O)c2ccc(Br)cc2)cc1.

What is the InChIKey of [4-bromo-2-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The InChIKey is DRZJIETWBWQEFE-FZPRHHONSA-N. The full InChI is InChI=1S/C30H32Br2N2O4/c1-29(2,3)19-30(4,5)22-8-13-25(14-9-22)37-18-27(35)34-33-17-21-16-24(32)12-15-26(21)38-28(36)20-6-10-23(31)11-7-20/h6-17H,18-19H2,1-5H3,(H,34,35)/b33-17-.

What are the key properties of [4-bromo-2-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

[4-bromo-2-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 644.40 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 6155079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).