[(2S,3R)-3-(2,4-dichlorophenoxy)-4-methylpentan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate

C28H35Cl2NO8 — CID 158619456

About [(2S,3R)-3-(2,4-dichlorophenoxy)-4-methylpentan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate

[(2S,3R)-3-(2,4-dichlorophenoxy)-4-methylpentan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate (PubChem CID 158619456) has the molecular formula C28H35Cl2NO8 and a molecular weight of 584.49 g/mol. Its IUPAC name is [(2S,3R)-3-(2,4-dichlorophenoxy)-4-methylpentan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2S,3R)-3-(2,4-dichlorophenoxy)-4-methylpentan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
• PubChem CID: 158619456
• Molecular Formula: C28H35Cl2NO8
• Molecular Weight: 584.49 g/mol
• Exact Mass: 583.17
• IUPAC Name: [(2S,3R)-3-(2,4-dichlorophenoxy)-4-methylpentan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
• SMILES: COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc2ccc(Cl)cc2Cl)C(C)C)c1OCOC(=O)C(C)C
• InChI: InChI=1S/C28H35Cl2NO8/c1-15(2)25(39-22-9-8-19(29)13-20(22)30)18(6)38-28(34)17(5)12-21(32)24-26(23(35-7)10-11-31-24)36-14-37-27(33)16(3)4/h8-11,13,15-18,25H,12,14H2,1-7H3/t17-,18+,25-/m1/s1
• InChIKey: HXUVMZZKRROPLK-FUMQJTLXSA-N
• XLogP: 6.18
• TPSA: 110.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.49
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(2,4-dichlorophenoxy)-4-methylpentan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?

The IUPAC name of [(2S,3R)-3-(2,4-dichlorophenoxy)-4-methylpentan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate (CID 158619456) is [(2S,3R)-3-(2,4-dichlorophenoxy)-4-methylpentan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate.

What is the SMILES notation for [(2S,3R)-3-(2,4-dichlorophenoxy)-4-methylpentan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?

The canonical SMILES for [(2S,3R)-3-(2,4-dichlorophenoxy)-4-methylpentan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc2ccc(Cl)cc2Cl)C(C)C)c1OCOC(=O)C(C)C.

What is the InChIKey of [(2S,3R)-3-(2,4-dichlorophenoxy)-4-methylpentan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?

The InChIKey is HXUVMZZKRROPLK-FUMQJTLXSA-N. The full InChI is InChI=1S/C28H35Cl2NO8/c1-15(2)25(39-22-9-8-19(29)13-20(22)30)18(6)38-28(34)17(5)12-21(32)24-26(23(35-7)10-11-31-24)36-14-37-27(33)16(3)4/h8-11,13,15-18,25H,12,14H2,1-7H3/t17-,18+,25-/m1/s1.

What are the key properties of [(2S,3R)-3-(2,4-dichlorophenoxy)-4-methylpentan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?

[(2S,3R)-3-(2,4-dichlorophenoxy)-4-methylpentan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate has a molecular weight of 584.49 g/mol, XLogP of 6.18, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-(2,4-dichlorophenoxy)-4-methylpentan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 158619456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).