(6-chloro-3-pyridinyl)methyl 5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxylate

C17H13ClN2O4 — CID 34278794

IUPAC(6-chloro-3-pyridinyl)methyl 5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxylate
SMILESO=C(OCc1ccc(Cl)nc1)c1ccc(Cn2ccccc2=O)o1
InChIInChI=1S/C17H13ClN2O4/c18-15-7-4-12(9-19-15)11-23-17(22)14-6-5-13(24-14)10-20-8-2-1-3-16(20)21/h1-9H,10-11H2
InChIKeyLPJMSUYATMDJBC-UHFFFAOYSA-N
MW344.75 g/mol
LogP2.89
Rot. Bonds5

About (6-chloro-3-pyridinyl)methyl 5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxylate

(6-chloro-3-pyridinyl)methyl 5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxylate (PubChem CID 34278794) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxylate
PubChem CID34278794
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name(6-chloro-3-pyridinyl)methyl 5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxylate
SMILESO=C(OCc1ccc(Cl)nc1)c1ccc(Cn2ccccc2=O)o1
InChIInChI=1S/C17H13ClN2O4/c18-15-7-4-12(9-19-15)11-23-17(22)14-6-5-13(24-14)10-20-8-2-1-3-16(20)21/h1-9H,10-11H2
InChIKeyLPJMSUYATMDJBC-UHFFFAOYSA-N
XLogP2.89
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxylate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxylate (CID 34278794) is (6-chloro-3-pyridinyl)methyl 5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxylate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxylate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxylate is O=C(OCc1ccc(Cl)nc1)c1ccc(Cn2ccccc2=O)o1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxylate?
The InChIKey is LPJMSUYATMDJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c18-15-7-4-12(9-19-15)11-23-17(22)14-6-5-13(24-14)10-20-8-2-1-3-16(20)21/h1-9H,10-11H2.
What are the key properties of (6-chloro-3-pyridinyl)methyl 5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxylate?
(6-chloro-3-pyridinyl)methyl 5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxylate has a molecular weight of 344.75 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxylate is sourced from PubChem (CID 34278794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).