[4-[[[2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate

C30H32Br2N2O5 — CID 4525505

About [4-[[[2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate

[4-[[[2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate (PubChem CID 4525505) has the molecular formula C30H32Br2N2O5 and a molecular weight of 660.40 g/mol. Its IUPAC name is [4-[[[2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[[[2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
• PubChem CID: 4525505
• Molecular Formula: C30H32Br2N2O5
• Molecular Weight: 660.40 g/mol
• Exact Mass: 658.07
• IUPAC Name: [4-[[[2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
• SMILES: CC(C)(C)CC(C)(C)c1cc(Br)c(OCC(=O)NN=Cc2ccc(OC(=O)C=Cc3ccco3)cc2)c(Br)c1
• InChI: InChI=1S/C30H32Br2N2O5/c1-29(2,3)19-30(4,5)21-15-24(31)28(25(32)16-21)38-18-26(35)34-33-17-20-8-10-23(11-9-20)39-27(36)13-12-22-7-6-14-37-22/h6-17H,18-19H2,1-5H3,(H,34,35)
• InChIKey: JQIJEJQSDAMXRW-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.40
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[[2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?

The IUPAC name of [4-[[[2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate (CID 4525505) is [4-[[[2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate.

What is the SMILES notation for [4-[[[2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?

The canonical SMILES for [4-[[[2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate is CC(C)(C)CC(C)(C)c1cc(Br)c(OCC(=O)NN=Cc2ccc(OC(=O)C=Cc3ccco3)cc2)c(Br)c1.

What is the InChIKey of [4-[[[2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?

The InChIKey is JQIJEJQSDAMXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Br2N2O5/c1-29(2,3)19-30(4,5)21-15-24(31)28(25(32)16-21)38-18-26(35)34-33-17-20-8-10-23(11-9-20)39-27(36)13-12-22-7-6-14-37-22/h6-17H,18-19H2,1-5H3,(H,34,35).

What are the key properties of [4-[[[2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?

[4-[[[2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate has a molecular weight of 660.40 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 4525505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).