ethyl 1-[3-[(4-acetyloxy-5-chloro-2-pyridinyl)oxycarbonyl]benzoyl]-5-fluoro-4-[(E)-furan-2-ylmethylideneamino]oxy-2,6-dioxo-1,3-diazinane-5-carboxylate

C27H20ClFN4O11 — CID 22150323

About ethyl 1-[3-[(4-acetyloxy-5-chloro-2-pyridinyl)oxycarbonyl]benzoyl]-5-fluoro-4-[(E)-furan-2-ylmethylideneamino]oxy-2,6-dioxo-1,3-diazinane-5-carboxylate

ethyl 1-[3-[(4-acetyloxy-5-chloro-2-pyridinyl)oxycarbonyl]benzoyl]-5-fluoro-4-[(E)-furan-2-ylmethylideneamino]oxy-2,6-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 22150323) has the molecular formula C27H20ClFN4O11 and a molecular weight of 630.93 g/mol. Its IUPAC name is ethyl 1-[3-[(4-acetyloxy-5-chloro-2-pyridinyl)oxycarbonyl]benzoyl]-5-fluoro-4-[(E)-furan-2-ylmethylideneamino]oxy-2,6-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[(4-acetyloxy-5-chloro-2-pyridinyl)oxycarbonyl]benzoyl]-5-fluoro-4-[(E)-furan-2-ylmethylideneamino]oxy-2,6-dioxo-1,3-diazinane-5-carboxylate
• PubChem CID: 22150323
• Molecular Formula: C27H20ClFN4O11
• Molecular Weight: 630.93 g/mol
• Exact Mass: 630.08
• IUPAC Name: ethyl 1-[3-[(4-acetyloxy-5-chloro-2-pyridinyl)oxycarbonyl]benzoyl]-5-fluoro-4-[(E)-furan-2-ylmethylideneamino]oxy-2,6-dioxo-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1(F)C(=O)N(C(=O)c2cccc(C(=O)Oc3cc(OC(C)=O)c(Cl)cn3)c2)C(=O)NC1O/N=C/c1ccco1
• InChI: InChI=1S/C27H20ClFN4O11/c1-3-40-25(38)27(29)23(44-31-12-17-8-5-9-41-17)32-26(39)33(24(27)37)21(35)15-6-4-7-16(10-15)22(36)43-20-11-19(42-14(2)34)18(28)13-30-20/h4-13,23H,3H2,1-2H3,(H,32,39)/b31-12+
• InChIKey: PGJDVPWCLPEFSC-KLPHOBTLSA-N
• XLogP: 2.81
• TPSA: 193.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.93
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(4-acetyloxy-5-chloro-2-pyridinyl)oxycarbonyl]benzoyl]-5-fluoro-4-[(E)-furan-2-ylmethylideneamino]oxy-2,6-dioxo-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 1-[3-[(4-acetyloxy-5-chloro-2-pyridinyl)oxycarbonyl]benzoyl]-5-fluoro-4-[(E)-furan-2-ylmethylideneamino]oxy-2,6-dioxo-1,3-diazinane-5-carboxylate (CID 22150323) is ethyl 1-[3-[(4-acetyloxy-5-chloro-2-pyridinyl)oxycarbonyl]benzoyl]-5-fluoro-4-[(E)-furan-2-ylmethylideneamino]oxy-2,6-dioxo-1,3-diazinane-5-carboxylate.

What is the SMILES notation for ethyl 1-[3-[(4-acetyloxy-5-chloro-2-pyridinyl)oxycarbonyl]benzoyl]-5-fluoro-4-[(E)-furan-2-ylmethylideneamino]oxy-2,6-dioxo-1,3-diazinane-5-carboxylate?

The canonical SMILES for ethyl 1-[3-[(4-acetyloxy-5-chloro-2-pyridinyl)oxycarbonyl]benzoyl]-5-fluoro-4-[(E)-furan-2-ylmethylideneamino]oxy-2,6-dioxo-1,3-diazinane-5-carboxylate is CCOC(=O)C1(F)C(=O)N(C(=O)c2cccc(C(=O)Oc3cc(OC(C)=O)c(Cl)cn3)c2)C(=O)NC1O/N=C/c1ccco1.

What is the InChIKey of ethyl 1-[3-[(4-acetyloxy-5-chloro-2-pyridinyl)oxycarbonyl]benzoyl]-5-fluoro-4-[(E)-furan-2-ylmethylideneamino]oxy-2,6-dioxo-1,3-diazinane-5-carboxylate?

The InChIKey is PGJDVPWCLPEFSC-KLPHOBTLSA-N. The full InChI is InChI=1S/C27H20ClFN4O11/c1-3-40-25(38)27(29)23(44-31-12-17-8-5-9-41-17)32-26(39)33(24(27)37)21(35)15-6-4-7-16(10-15)22(36)43-20-11-19(42-14(2)34)18(28)13-30-20/h4-13,23H,3H2,1-2H3,(H,32,39)/b31-12+.

What are the key properties of ethyl 1-[3-[(4-acetyloxy-5-chloro-2-pyridinyl)oxycarbonyl]benzoyl]-5-fluoro-4-[(E)-furan-2-ylmethylideneamino]oxy-2,6-dioxo-1,3-diazinane-5-carboxylate?

ethyl 1-[3-[(4-acetyloxy-5-chloro-2-pyridinyl)oxycarbonyl]benzoyl]-5-fluoro-4-[(E)-furan-2-ylmethylideneamino]oxy-2,6-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 630.93 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[(4-acetyloxy-5-chloro-2-pyridinyl)oxycarbonyl]benzoyl]-5-fluoro-4-[(E)-furan-2-ylmethylideneamino]oxy-2,6-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 22150323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).