[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 3,4-dichlorobenzoate

C28H30Cl2N2O9 — CID 20636659

About [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 3,4-dichlorobenzoate

[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 3,4-dichlorobenzoate (PubChem CID 20636659) has the molecular formula C28H30Cl2N2O9 and a molecular weight of 609.46 g/mol. Its IUPAC name is [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 3,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 3,4-dichlorobenzoate
• PubChem CID: 20636659
• Molecular Formula: C28H30Cl2N2O9
• Molecular Weight: 609.46 g/mol
• Exact Mass: 608.13
• IUPAC Name: [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 3,4-dichlorobenzoate
• SMILES: CCC1C(=O)OCC(NC(=O)c2nccc(C)c2OC(=O)c2ccc(Cl)c(Cl)c2)C(=O)OC(C)C1OC(=O)C(C)C
• InChI: InChI=1S/C28H30Cl2N2O9/c1-6-17-23(41-25(34)13(2)3)15(5)39-28(37)20(12-38-27(17)36)32-24(33)21-22(14(4)9-10-31-21)40-26(35)16-7-8-18(29)19(30)11-16/h7-11,13,15,17,20,23H,6,12H2,1-5H3,(H,32,33)
• InChIKey: MZKCDVDFBHLIKI-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 147.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.46
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 3,4-dichlorobenzoate?

The IUPAC name of [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 3,4-dichlorobenzoate (CID 20636659) is [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 3,4-dichlorobenzoate.

What is the SMILES notation for [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 3,4-dichlorobenzoate?

The canonical SMILES for [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 3,4-dichlorobenzoate is CCC1C(=O)OCC(NC(=O)c2nccc(C)c2OC(=O)c2ccc(Cl)c(Cl)c2)C(=O)OC(C)C1OC(=O)C(C)C.

What is the InChIKey of [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 3,4-dichlorobenzoate?

The InChIKey is MZKCDVDFBHLIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O9/c1-6-17-23(41-25(34)13(2)3)15(5)39-28(37)20(12-38-27(17)36)32-24(33)21-22(14(4)9-10-31-21)40-26(35)16-7-8-18(29)19(30)11-16/h7-11,13,15,17,20,23H,6,12H2,1-5H3,(H,32,33).

What are the key properties of [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 3,4-dichlorobenzoate?

[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 3,4-dichlorobenzoate has a molecular weight of 609.46 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 20636659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).