2-(4-chlorophenoxy)-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone

C17H15ClN2O3 — CID 4880757

IUPAC2-(4-chlorophenoxy)-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2ccc(Cl)cc2)c(C)n1-c1ccon1
InChIInChI=1S/C17H15ClN2O3/c1-11-9-15(12(2)20(11)17-7-8-23-19-17)16(21)10-22-14-5-3-13(18)4-6-14/h3-9H,10H2,1-2H3
InChIKeyAYNVFTXCLOTFHZ-UHFFFAOYSA-N
MW330.77 g/mol
LogP4.00
Rot. Bonds5

About 2-(4-chlorophenoxy)-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone

2-(4-chlorophenoxy)-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone (PubChem CID 4880757) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
PubChem CID4880757
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name2-(4-chlorophenoxy)-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2ccc(Cl)cc2)c(C)n1-c1ccon1
InChIInChI=1S/C17H15ClN2O3/c1-11-9-15(12(2)20(11)17-7-8-23-19-17)16(21)10-22-14-5-3-13(18)4-6-14/h3-9H,10H2,1-2H3
InChIKeyAYNVFTXCLOTFHZ-UHFFFAOYSA-N
XLogP4.00
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone (CID 4880757) is 2-(4-chlorophenoxy)-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)COc2ccc(Cl)cc2)c(C)n1-c1ccon1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
The InChIKey is AYNVFTXCLOTFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-11-9-15(12(2)20(11)17-7-8-23-19-17)16(21)10-22-14-5-3-13(18)4-6-14/h3-9H,10H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
2-(4-chlorophenoxy)-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone has a molecular weight of 330.77 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 4880757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).