3-(4-chlorophenyl)-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-2H-1,2-oxazol-5-one

C15H10ClNO5 — CID 172877013

IUPAC3-(4-chlorophenyl)-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-2H-1,2-oxazol-5-one
SMILESCc1cc(=O)c(O)c(-c2c(-c3ccc(Cl)cc3)[nH]oc2=O)o1
InChIInChI=1S/C15H10ClNO5/c1-7-6-10(18)13(19)14(21-7)11-12(17-22-15(11)20)8-2-4-9(16)5-3-8/h2-6,17,19H,1H3
InChIKeyJJTKFGSGUVSNGG-UHFFFAOYSA-N
MW319.70 g/mol
LogP2.92
Rot. Bonds2

About 3-(4-chlorophenyl)-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-2H-1,2-oxazol-5-one

3-(4-chlorophenyl)-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-2H-1,2-oxazol-5-one (PubChem CID 172877013) has the molecular formula C15H10ClNO5 and a molecular weight of 319.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-2H-1,2-oxazol-5-one
PubChem CID172877013
Molecular FormulaC15H10ClNO5
Molecular Weight319.70 g/mol
Exact Mass319.02
IUPAC Name3-(4-chlorophenyl)-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-2H-1,2-oxazol-5-one
SMILESCc1cc(=O)c(O)c(-c2c(-c3ccc(Cl)cc3)[nH]oc2=O)o1
InChIInChI=1S/C15H10ClNO5/c1-7-6-10(18)13(19)14(21-7)11-12(17-22-15(11)20)8-2-4-9(16)5-3-8/h2-6,17,19H,1H3
InChIKeyJJTKFGSGUVSNGG-UHFFFAOYSA-N
XLogP2.92
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-2H-1,2-oxazol-5-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-2H-1,2-oxazol-5-one (CID 172877013) is 3-(4-chlorophenyl)-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-2H-1,2-oxazol-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-2H-1,2-oxazol-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-2H-1,2-oxazol-5-one is Cc1cc(=O)c(O)c(-c2c(-c3ccc(Cl)cc3)[nH]oc2=O)o1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-2H-1,2-oxazol-5-one?
The InChIKey is JJTKFGSGUVSNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO5/c1-7-6-10(18)13(19)14(21-7)11-12(17-22-15(11)20)8-2-4-9(16)5-3-8/h2-6,17,19H,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-2H-1,2-oxazol-5-one?
3-(4-chlorophenyl)-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-2H-1,2-oxazol-5-one has a molecular weight of 319.70 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-2H-1,2-oxazol-5-one is sourced from PubChem (CID 172877013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).