[(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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Related Compounds

[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
(2R,4R)-2-(4-chlorophenyl)-4-(2-phenoxyethoxymethyl)-1,3-dioxolane
CID 40562654
(2R,4S)-2-(4-chlorophenyl)-4-(2-phenoxyethoxymethyl)-1,3-dioxolane
CID 40562656
(2R,4S)-2-(4-chlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolane
CID 40532289
oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate
CID 107271843
butyl 2-chloropyridine-3-carboxylate
CID 11310412
bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate
CID 87282021
but-3-ynyl 2-chloropyridine-3-carboxylate
CID 176902893
cyclohexane;methyl 2-chloropyridine-3-carboxylate
CID 175229380
4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate
CID 46790903
2-chloro-N-[(1R,2S)-2-(4-chlorophenyl)cyclopentyl]pyridine-3-carboxamide
CID 125491455
(4-chlorophenyl)-(2-chloro-3-pyridinyl)methanone
CID 15135631

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).