2-[2-(2-but-2-enyl-4-oxocyclopentyl)acetyl]oxyethyl 2,6-dichloropyridine-4-carboxylate

C19H21Cl2NO5 — CID 90978241

IUPAC2-[2-(2-but-2-enyl-4-oxocyclopentyl)acetyl]oxyethyl 2,6-dichloropyridine-4-carboxylate
SMILESCC=CCC1CC(=O)CC1CC(=O)OCCOC(=O)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C19H21Cl2NO5/c1-2-3-4-12-7-15(23)8-13(12)11-18(24)26-5-6-27-19(25)14-9-16(20)22-17(21)10-14/h2-3,9-10,12-13H,4-8,11H2,1H3
InChIKeyZXDWMIQFSSMEIG-UHFFFAOYSA-N
MW414.29 g/mol
LogP4.04
Rot. Bonds8

About 2-[2-(2-but-2-enyl-4-oxocyclopentyl)acetyl]oxyethyl 2,6-dichloropyridine-4-carboxylate

2-[2-(2-but-2-enyl-4-oxocyclopentyl)acetyl]oxyethyl 2,6-dichloropyridine-4-carboxylate (PubChem CID 90978241) has the molecular formula C19H21Cl2NO5 and a molecular weight of 414.29 g/mol. Its IUPAC name is 2-[2-(2-but-2-enyl-4-oxocyclopentyl)acetyl]oxyethyl 2,6-dichloropyridine-4-carboxylate.

Molecular Properties

Compound Name2-[2-(2-but-2-enyl-4-oxocyclopentyl)acetyl]oxyethyl 2,6-dichloropyridine-4-carboxylate
PubChem CID90978241
Molecular FormulaC19H21Cl2NO5
Molecular Weight414.29 g/mol
Exact Mass413.08
IUPAC Name2-[2-(2-but-2-enyl-4-oxocyclopentyl)acetyl]oxyethyl 2,6-dichloropyridine-4-carboxylate
SMILESCC=CCC1CC(=O)CC1CC(=O)OCCOC(=O)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C19H21Cl2NO5/c1-2-3-4-12-7-15(23)8-13(12)11-18(24)26-5-6-27-19(25)14-9-16(20)22-17(21)10-14/h2-3,9-10,12-13H,4-8,11H2,1H3
InChIKeyZXDWMIQFSSMEIG-UHFFFAOYSA-N
XLogP4.04
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-but-2-enyl-4-oxocyclopentyl)acetyl]oxyethyl 2,6-dichloropyridine-4-carboxylate?
The IUPAC name of 2-[2-(2-but-2-enyl-4-oxocyclopentyl)acetyl]oxyethyl 2,6-dichloropyridine-4-carboxylate (CID 90978241) is 2-[2-(2-but-2-enyl-4-oxocyclopentyl)acetyl]oxyethyl 2,6-dichloropyridine-4-carboxylate.
What is the SMILES notation for 2-[2-(2-but-2-enyl-4-oxocyclopentyl)acetyl]oxyethyl 2,6-dichloropyridine-4-carboxylate?
The canonical SMILES for 2-[2-(2-but-2-enyl-4-oxocyclopentyl)acetyl]oxyethyl 2,6-dichloropyridine-4-carboxylate is CC=CCC1CC(=O)CC1CC(=O)OCCOC(=O)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of 2-[2-(2-but-2-enyl-4-oxocyclopentyl)acetyl]oxyethyl 2,6-dichloropyridine-4-carboxylate?
The InChIKey is ZXDWMIQFSSMEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO5/c1-2-3-4-12-7-15(23)8-13(12)11-18(24)26-5-6-27-19(25)14-9-16(20)22-17(21)10-14/h2-3,9-10,12-13H,4-8,11H2,1H3.
What are the key properties of 2-[2-(2-but-2-enyl-4-oxocyclopentyl)acetyl]oxyethyl 2,6-dichloropyridine-4-carboxylate?
2-[2-(2-but-2-enyl-4-oxocyclopentyl)acetyl]oxyethyl 2,6-dichloropyridine-4-carboxylate has a molecular weight of 414.29 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-but-2-enyl-4-oxocyclopentyl)acetyl]oxyethyl 2,6-dichloropyridine-4-carboxylate is sourced from PubChem (CID 90978241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).