4-(chloromethyl)-N-(4-chlorophenyl)-3-oxo-N-propan-2-yl-1,2-oxazole-2-carboxamide

C14H14Cl2N2O3 — CID 139606740

IUPAC4-(chloromethyl)-N-(4-chlorophenyl)-3-oxo-N-propan-2-yl-1,2-oxazole-2-carboxamide
SMILESCC(C)N(C(=O)n1occ(CCl)c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H14Cl2N2O3/c1-9(2)17(12-5-3-11(16)4-6-12)14(20)18-13(19)10(7-15)8-21-18/h3-6,8-9H,7H2,1-2H3
InChIKeyWQGCLMONUGZEMY-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.72
Rot. Bonds3

About 4-(chloromethyl)-N-(4-chlorophenyl)-3-oxo-N-propan-2-yl-1,2-oxazole-2-carboxamide

4-(chloromethyl)-N-(4-chlorophenyl)-3-oxo-N-propan-2-yl-1,2-oxazole-2-carboxamide (PubChem CID 139606740) has the molecular formula C14H14Cl2N2O3 and a molecular weight of 329.18 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(4-chlorophenyl)-3-oxo-N-propan-2-yl-1,2-oxazole-2-carboxamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-(4-chlorophenyl)-3-oxo-N-propan-2-yl-1,2-oxazole-2-carboxamide
PubChem CID139606740
Molecular FormulaC14H14Cl2N2O3
Molecular Weight329.18 g/mol
Exact Mass328.04
IUPAC Name4-(chloromethyl)-N-(4-chlorophenyl)-3-oxo-N-propan-2-yl-1,2-oxazole-2-carboxamide
SMILESCC(C)N(C(=O)n1occ(CCl)c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H14Cl2N2O3/c1-9(2)17(12-5-3-11(16)4-6-12)14(20)18-13(19)10(7-15)8-21-18/h3-6,8-9H,7H2,1-2H3
InChIKeyWQGCLMONUGZEMY-UHFFFAOYSA-N
XLogP3.72
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(4-chlorophenyl)-3-oxo-N-propan-2-yl-1,2-oxazole-2-carboxamide?
The IUPAC name of 4-(chloromethyl)-N-(4-chlorophenyl)-3-oxo-N-propan-2-yl-1,2-oxazole-2-carboxamide (CID 139606740) is 4-(chloromethyl)-N-(4-chlorophenyl)-3-oxo-N-propan-2-yl-1,2-oxazole-2-carboxamide.
What is the SMILES notation for 4-(chloromethyl)-N-(4-chlorophenyl)-3-oxo-N-propan-2-yl-1,2-oxazole-2-carboxamide?
The canonical SMILES for 4-(chloromethyl)-N-(4-chlorophenyl)-3-oxo-N-propan-2-yl-1,2-oxazole-2-carboxamide is CC(C)N(C(=O)n1occ(CCl)c1=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-(4-chlorophenyl)-3-oxo-N-propan-2-yl-1,2-oxazole-2-carboxamide?
The InChIKey is WQGCLMONUGZEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3/c1-9(2)17(12-5-3-11(16)4-6-12)14(20)18-13(19)10(7-15)8-21-18/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N-(4-chlorophenyl)-3-oxo-N-propan-2-yl-1,2-oxazole-2-carboxamide?
4-(chloromethyl)-N-(4-chlorophenyl)-3-oxo-N-propan-2-yl-1,2-oxazole-2-carboxamide has a molecular weight of 329.18 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(4-chlorophenyl)-3-oxo-N-propan-2-yl-1,2-oxazole-2-carboxamide is sourced from PubChem (CID 139606740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).