[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 2-chloropyridine-3-carboxylate

C16H13Cl2NO4 — CID 97249243

IUPAC[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 2-chloropyridine-3-carboxylate
SMILESO=C(OC[C@H]1CO[C@H](c2ccc(Cl)cc2)O1)c1cccnc1Cl
InChIInChI=1S/C16H13Cl2NO4/c17-11-5-3-10(4-6-11)16-22-9-12(23-16)8-21-15(20)13-2-1-7-19-14(13)18/h1-7,12,16H,8-9H2/t12-,16-/m0/s1
InChIKeyOZKDOJINVUWBPS-LRDDRELGSA-N
MW354.19 g/mol
LogP3.66
Rot. Bonds4

About [(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 2-chloropyridine-3-carboxylate

[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 2-chloropyridine-3-carboxylate (PubChem CID 97249243) has the molecular formula C16H13Cl2NO4 and a molecular weight of 354.19 g/mol. Its IUPAC name is [(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 2-chloropyridine-3-carboxylate
PubChem CID97249243
Molecular FormulaC16H13Cl2NO4
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 2-chloropyridine-3-carboxylate
SMILESO=C(OC[C@H]1CO[C@H](c2ccc(Cl)cc2)O1)c1cccnc1Cl
InChIInChI=1S/C16H13Cl2NO4/c17-11-5-3-10(4-6-11)16-22-9-12(23-16)8-21-15(20)13-2-1-7-19-14(13)18/h1-7,12,16H,8-9H2/t12-,16-/m0/s1
InChIKeyOZKDOJINVUWBPS-LRDDRELGSA-N
XLogP3.66
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 2-chloropyridine-3-carboxylate?
The IUPAC name of [(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 2-chloropyridine-3-carboxylate (CID 97249243) is [(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for [(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 2-chloropyridine-3-carboxylate is O=C(OC[C@H]1CO[C@H](c2ccc(Cl)cc2)O1)c1cccnc1Cl.
What is the InChIKey of [(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 2-chloropyridine-3-carboxylate?
The InChIKey is OZKDOJINVUWBPS-LRDDRELGSA-N. The full InChI is InChI=1S/C16H13Cl2NO4/c17-11-5-3-10(4-6-11)16-22-9-12(23-16)8-21-15(20)13-2-1-7-19-14(13)18/h1-7,12,16H,8-9H2/t12-,16-/m0/s1.
What are the key properties of [(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 2-chloropyridine-3-carboxylate?
[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 2-chloropyridine-3-carboxylate has a molecular weight of 354.19 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 97249243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).