1-[5-(2-chlorophenyl)-3-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]but-2-yn-1-one

C19H18ClNO4 — CID 69124049

IUPAC1-[5-(2-chlorophenyl)-3-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]but-2-yn-1-one
SMILESCC#CC(=O)c1c(COC2CCCCO2)noc1-c1ccccc1Cl
InChIInChI=1S/C19H18ClNO4/c1-2-7-16(22)18-15(12-24-17-10-5-6-11-23-17)21-25-19(18)13-8-3-4-9-14(13)20/h3-4,8-9,17H,5-6,10-12H2,1H3
InChIKeyKCDYUUHWDHHHMY-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.24
Rot. Bonds5

About 1-[5-(2-chlorophenyl)-3-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]but-2-yn-1-one

1-[5-(2-chlorophenyl)-3-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]but-2-yn-1-one (PubChem CID 69124049) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is 1-[5-(2-chlorophenyl)-3-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[5-(2-chlorophenyl)-3-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]but-2-yn-1-one
PubChem CID69124049
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name1-[5-(2-chlorophenyl)-3-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]but-2-yn-1-one
SMILESCC#CC(=O)c1c(COC2CCCCO2)noc1-c1ccccc1Cl
InChIInChI=1S/C19H18ClNO4/c1-2-7-16(22)18-15(12-24-17-10-5-6-11-23-17)21-25-19(18)13-8-3-4-9-14(13)20/h3-4,8-9,17H,5-6,10-12H2,1H3
InChIKeyKCDYUUHWDHHHMY-UHFFFAOYSA-N
XLogP4.24
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chlorophenyl)-3-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]but-2-yn-1-one?
The IUPAC name of 1-[5-(2-chlorophenyl)-3-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]but-2-yn-1-one (CID 69124049) is 1-[5-(2-chlorophenyl)-3-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[5-(2-chlorophenyl)-3-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]but-2-yn-1-one?
The canonical SMILES for 1-[5-(2-chlorophenyl)-3-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]but-2-yn-1-one is CC#CC(=O)c1c(COC2CCCCO2)noc1-c1ccccc1Cl.
What is the InChIKey of 1-[5-(2-chlorophenyl)-3-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]but-2-yn-1-one?
The InChIKey is KCDYUUHWDHHHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-2-7-16(22)18-15(12-24-17-10-5-6-11-23-17)21-25-19(18)13-8-3-4-9-14(13)20/h3-4,8-9,17H,5-6,10-12H2,1H3.
What are the key properties of 1-[5-(2-chlorophenyl)-3-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]but-2-yn-1-one?
1-[5-(2-chlorophenyl)-3-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]but-2-yn-1-one has a molecular weight of 359.81 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chlorophenyl)-3-(oxan-2-yloxymethyl)-1,2-oxazol-4-yl]but-2-yn-1-one is sourced from PubChem (CID 69124049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).