ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate

C27H29N3O7 — CID 59769597

About ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate

ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate (PubChem CID 59769597) has the molecular formula C27H29N3O7 and a molecular weight of 507.54 g/mol. Its IUPAC name is ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate
• PubChem CID: 59769597
• Molecular Formula: C27H29N3O7
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.20
• IUPAC Name: ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate
• SMILES: CCOC(=O)CN(C(=O)OC(C)(C)C)c1ccc(Cn2cccc(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1
• InChI: InChI=1S/C27H29N3O7/c1-5-36-24(31)18-29(26(33)37-27(2,3)4)21-12-8-19(9-13-21)17-28-16-6-7-23(25(28)32)20-10-14-22(15-11-20)30(34)35/h6-16H,5,17-18H2,1-4H3
• InChIKey: UOENZHCLMDXGDW-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 120.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate?

The IUPAC name of ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate (CID 59769597) is ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate.

What is the SMILES notation for ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate?

The canonical SMILES for ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate is CCOC(=O)CN(C(=O)OC(C)(C)C)c1ccc(Cn2cccc(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1.

What is the InChIKey of ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate?

The InChIKey is UOENZHCLMDXGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7/c1-5-36-24(31)18-29(26(33)37-27(2,3)4)21-12-8-19(9-13-21)17-28-16-6-7-23(25(28)32)20-10-14-22(15-11-20)30(34)35/h6-16H,5,17-18H2,1-4H3.

What are the key properties of ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate?

ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate has a molecular weight of 507.54 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate is sourced from PubChem (CID 59769597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).