[2-methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate

C27H26Cl2N2O5 — CID 4608721

About [2-methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate

[2-methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate (PubChem CID 4608721) has the molecular formula C27H26Cl2N2O5 and a molecular weight of 529.42 g/mol. Its IUPAC name is [2-methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
• PubChem CID: 4608721
• Molecular Formula: C27H26Cl2N2O5
• Molecular Weight: 529.42 g/mol
• Exact Mass: 528.12
• IUPAC Name: [2-methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
• SMILES: COc1cc(C=NNC(=O)COc2cc(C)ccc2C(C)C)ccc1OC(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H26Cl2N2O5/c1-16(2)20-8-5-17(3)11-24(20)35-15-26(32)31-30-14-18-6-10-23(25(12-18)34-4)36-27(33)19-7-9-21(28)22(29)13-19/h5-14,16H,15H2,1-4H3,(H,31,32)
• InChIKey: BTQQGQZYOMJZFN-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	6.18
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-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?

The IUPAC name of [2-methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate (CID 4608721) is [2-methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate.

What is the SMILES notation for [2-methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?

The canonical SMILES for [2-methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate is COc1cc(C=NNC(=O)COc2cc(C)ccc2C(C)C)ccc1OC(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of [2-methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?

The InChIKey is BTQQGQZYOMJZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O5/c1-16(2)20-8-5-17(3)11-24(20)35-15-26(32)31-30-14-18-6-10-23(25(12-18)34-4)36-27(33)19-7-9-21(28)22(29)13-19/h5-14,16H,15H2,1-4H3,(H,31,32).

What are the key properties of [2-methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?

[2-methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate has a molecular weight of 529.42 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 4608721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).