methyl 2-[[4-[4-[(3E)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzoyl]amino]acetate

C32H30FN3O5 — CID 58043274

About methyl 2-[[4-[4-[(3E)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzoyl]amino]acetate

methyl 2-[[4-[4-[(3E)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzoyl]amino]acetate (PubChem CID 58043274) has the molecular formula C32H30FN3O5 and a molecular weight of 555.61 g/mol. Its IUPAC name is methyl 2-[[4-[4-[(3E)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-[(3E)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzoyl]amino]acetate
• PubChem CID: 58043274
• Molecular Formula: C32H30FN3O5
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.22
• IUPAC Name: methyl 2-[[4-[4-[(3E)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)c1ccc(-c2ccc(C(C/C(=N\O)c3ccc(=O)n(C)c3)c3ccc(F)cc3C)cc2)cc1
• InChI: InChI=1S/C32H30FN3O5/c1-20-16-26(33)13-14-27(20)28(17-29(35-40)25-12-15-30(37)36(2)19-25)23-8-4-21(5-9-23)22-6-10-24(11-7-22)32(39)34-18-31(38)41-3/h4-16,19,28,40H,17-18H2,1-3H3,(H,34,39)/b35-29+
• InChIKey: YBTGCDJWCCDJNM-OZMGXUMRSA-N
• XLogP: 4.80
• TPSA: 109.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[[4-[4-[(3E)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzoyl]amino]acetate?

The IUPAC name of methyl 2-[[4-[4-[(3E)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzoyl]amino]acetate (CID 58043274) is methyl 2-[[4-[4-[(3E)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[4-[4-[(3E)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzoyl]amino]acetate?

The canonical SMILES for methyl 2-[[4-[4-[(3E)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(-c2ccc(C(C/C(=N\O)c3ccc(=O)n(C)c3)c3ccc(F)cc3C)cc2)cc1.

What is the InChIKey of methyl 2-[[4-[4-[(3E)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzoyl]amino]acetate?

The InChIKey is YBTGCDJWCCDJNM-OZMGXUMRSA-N. The full InChI is InChI=1S/C32H30FN3O5/c1-20-16-26(33)13-14-27(20)28(17-29(35-40)25-12-15-30(37)36(2)19-25)23-8-4-21(5-9-23)22-6-10-24(11-7-22)32(39)34-18-31(38)41-3/h4-16,19,28,40H,17-18H2,1-3H3,(H,34,39)/b35-29+.

What are the key properties of methyl 2-[[4-[4-[(3E)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzoyl]amino]acetate?

methyl 2-[[4-[4-[(3E)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzoyl]amino]acetate has a molecular weight of 555.61 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-[(3E)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzoyl]amino]acetate is sourced from PubChem (CID 58043274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).