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

C31H35ClN2O5 — CID 6103011

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

[2-methoxy-4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 6103011) has the molecular formula C31H35ClN2O5 and a molecular weight of 551.08 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• PubChem CID: 6103011
• Molecular Formula: C31H35ClN2O5
• Molecular Weight: 551.08 g/mol
• Exact Mass: 550.22
• IUPAC Name: [2-methoxy-4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• SMILES: COc1cc(/C=N\NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)ccc1OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C31H35ClN2O5/c1-30(2,3)20-31(4,5)22-12-14-23(15-13-22)38-19-28(35)34-33-18-21-11-16-26(27(17-21)37-6)39-29(36)24-9-7-8-10-25(24)32/h7-18H,19-20H2,1-6H3,(H,34,35)/b33-18-
• InChIKey: DUSPCWKGODNFDX-OHUYPAJKSA-N
• XLogP: 6.81
• TPSA: 86.22 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	551.08
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [2-methoxy-4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

The IUPAC name of [2-methoxy-4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 6103011) is [2-methoxy-4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

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

The canonical SMILES for [2-methoxy-4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is COc1cc(/C=N\NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)ccc1OC(=O)c1ccccc1Cl.

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

The InChIKey is DUSPCWKGODNFDX-OHUYPAJKSA-N. The full InChI is InChI=1S/C31H35ClN2O5/c1-30(2,3)20-31(4,5)22-12-14-23(15-13-22)38-19-28(35)34-33-18-21-11-16-26(27(17-21)37-6)39-29(36)24-9-7-8-10-25(24)32/h7-18H,19-20H2,1-6H3,(H,34,35)/b33-18-.

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

[2-methoxy-4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 551.08 g/mol, XLogP of 6.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 6103011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).