methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate

C30H28N2O3 — CID 173039146

About methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate

methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate (PubChem CID 173039146) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate
• PubChem CID: 173039146
• Molecular Formula: C30H28N2O3
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.21
• IUPAC Name: methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate
• SMILES: COC(=O)c1ccc(-c2cccc(C(C/C(=N/O)c3ccnc(C)c3)c3ccccc3C)c2)cc1
• InChI: InChI=1S/C30H28N2O3/c1-20-7-4-5-10-27(20)28(19-29(32-34)26-15-16-31-21(2)17-26)25-9-6-8-24(18-25)22-11-13-23(14-12-22)30(33)35-3/h4-18,28,34H,19H2,1-3H3/b32-29-
• InChIKey: SIBYVRVYLOMMQM-OVXWJCGASA-N
• XLogP: 6.55
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate?

The IUPAC name of methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate (CID 173039146) is methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate.

What is the SMILES notation for methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate?

The canonical SMILES for methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate is COC(=O)c1ccc(-c2cccc(C(C/C(=N/O)c3ccnc(C)c3)c3ccccc3C)c2)cc1.

What is the InChIKey of methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate?

The InChIKey is SIBYVRVYLOMMQM-OVXWJCGASA-N. The full InChI is InChI=1S/C30H28N2O3/c1-20-7-4-5-10-27(20)28(19-29(32-34)26-15-16-31-21(2)17-26)25-9-6-8-24(18-25)22-11-13-23(14-12-22)30(33)35-3/h4-18,28,34H,19H2,1-3H3/b32-29-.

What are the key properties of methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate?

methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate has a molecular weight of 464.57 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate is sourced from PubChem (CID 173039146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).