ethyl (2Z)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]-2-hydroxyiminoacetate

C25H31N3O7 — CID 140861950

About ethyl (2Z)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]-2-hydroxyiminoacetate

ethyl (2Z)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]-2-hydroxyiminoacetate (PubChem CID 140861950) has the molecular formula C25H31N3O7 and a molecular weight of 485.54 g/mol. Its IUPAC name is ethyl (2Z)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]-2-hydroxyiminoacetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]-2-hydroxyiminoacetate
• PubChem CID: 140861950
• Molecular Formula: C25H31N3O7
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.22
• IUPAC Name: ethyl (2Z)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]-2-hydroxyiminoacetate
• SMILES: CCOC(=O)/C(=N\O)c1ccc(-c2ccccc2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C25H31N3O7/c1-8-33-21(29)19(27-32)18-15-14-17(16-12-10-9-11-13-16)20(26-18)28(22(30)34-24(2,3)4)23(31)35-25(5,6)7/h9-15,32H,8H2,1-7H3/b27-19-
• InChIKey: UZHZWRRIGMWOLW-DIBXZPPDSA-N
• XLogP: 5.17
• TPSA: 127.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 ethyl (2Z)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]-2-hydroxyiminoacetate?

The IUPAC name of ethyl (2Z)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]-2-hydroxyiminoacetate (CID 140861950) is ethyl (2Z)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]-2-hydroxyiminoacetate.

What is the SMILES notation for ethyl (2Z)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]-2-hydroxyiminoacetate?

The canonical SMILES for ethyl (2Z)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]-2-hydroxyiminoacetate is CCOC(=O)/C(=N\O)c1ccc(-c2ccccc2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.

What is the InChIKey of ethyl (2Z)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]-2-hydroxyiminoacetate?

The InChIKey is UZHZWRRIGMWOLW-DIBXZPPDSA-N. The full InChI is InChI=1S/C25H31N3O7/c1-8-33-21(29)19(27-32)18-15-14-17(16-12-10-9-11-13-16)20(26-18)28(22(30)34-24(2,3)4)23(31)35-25(5,6)7/h9-15,32H,8H2,1-7H3/b27-19-.

What are the key properties of ethyl (2Z)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]-2-hydroxyiminoacetate?

ethyl (2Z)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]-2-hydroxyiminoacetate has a molecular weight of 485.54 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]-2-hydroxyiminoacetate is sourced from PubChem (CID 140861950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).