1-O-ethyl 5-O-methyl 2-(2-chloropyridine-4-carbonyl)pentanedioate

C14H16ClNO5 — CID 58496116

IUPAC1-O-ethyl 5-O-methyl 2-(2-chloropyridine-4-carbonyl)pentanedioate
SMILESCCOC(=O)C(CCC(=O)OC)C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C14H16ClNO5/c1-3-21-14(19)10(4-5-12(17)20-2)13(18)9-6-7-16-11(15)8-9/h6-8,10H,3-5H2,1-2H3
InChIKeyBCXCCLPTXDJHJE-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.05
Rot. Bonds7

About 1-O-ethyl 5-O-methyl 2-(2-chloropyridine-4-carbonyl)pentanedioate

1-O-ethyl 5-O-methyl 2-(2-chloropyridine-4-carbonyl)pentanedioate (PubChem CID 58496116) has the molecular formula C14H16ClNO5 and a molecular weight of 313.74 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2-(2-chloropyridine-4-carbonyl)pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2-(2-chloropyridine-4-carbonyl)pentanedioate
PubChem CID58496116
Molecular FormulaC14H16ClNO5
Molecular Weight313.74 g/mol
Exact Mass313.07
IUPAC Name1-O-ethyl 5-O-methyl 2-(2-chloropyridine-4-carbonyl)pentanedioate
SMILESCCOC(=O)C(CCC(=O)OC)C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C14H16ClNO5/c1-3-21-14(19)10(4-5-12(17)20-2)13(18)9-6-7-16-11(15)8-9/h6-8,10H,3-5H2,1-2H3
InChIKeyBCXCCLPTXDJHJE-UHFFFAOYSA-N
XLogP2.05
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 2-(2-chloropyridine-4-carbonyl)pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 2-(2-chloropyridine-4-carbonyl)pentanedioate (CID 58496116) is 1-O-ethyl 5-O-methyl 2-(2-chloropyridine-4-carbonyl)pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2-(2-chloropyridine-4-carbonyl)pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2-(2-chloropyridine-4-carbonyl)pentanedioate is CCOC(=O)C(CCC(=O)OC)C(=O)c1ccnc(Cl)c1.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2-(2-chloropyridine-4-carbonyl)pentanedioate?
The InChIKey is BCXCCLPTXDJHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5/c1-3-21-14(19)10(4-5-12(17)20-2)13(18)9-6-7-16-11(15)8-9/h6-8,10H,3-5H2,1-2H3.
What are the key properties of 1-O-ethyl 5-O-methyl 2-(2-chloropyridine-4-carbonyl)pentanedioate?
1-O-ethyl 5-O-methyl 2-(2-chloropyridine-4-carbonyl)pentanedioate has a molecular weight of 313.74 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 2-(2-chloropyridine-4-carbonyl)pentanedioate is sourced from PubChem (CID 58496116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).