2-(3-chlorophenoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one

C17H19ClN2O4 — CID 169413425

IUPAC2-(3-chlorophenoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
SMILESCOCc1nc2c(o1)CCN(C(=O)C(C)Oc1cccc(Cl)c1)C2
InChIInChI=1S/C17H19ClN2O4/c1-11(23-13-5-3-4-12(18)8-13)17(21)20-7-6-15-14(9-20)19-16(24-15)10-22-2/h3-5,8,11H,6-7,9-10H2,1-2H3
InChIKeyITUNPTDGGSEJBF-UHFFFAOYSA-N
MW350.80 g/mol
LogP2.83
Rot. Bonds5

About 2-(3-chlorophenoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one

2-(3-chlorophenoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one (PubChem CID 169413425) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
PubChem CID169413425
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name2-(3-chlorophenoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
SMILESCOCc1nc2c(o1)CCN(C(=O)C(C)Oc1cccc(Cl)c1)C2
InChIInChI=1S/C17H19ClN2O4/c1-11(23-13-5-3-4-12(18)8-13)17(21)20-7-6-15-14(9-20)19-16(24-15)10-22-2/h3-5,8,11H,6-7,9-10H2,1-2H3
InChIKeyITUNPTDGGSEJBF-UHFFFAOYSA-N
XLogP2.83
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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(2S)-2-(3-chlorophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 2-(3-chlorophenoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one (CID 169413425) is 2-(3-chlorophenoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 2-(3-chlorophenoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 2-(3-chlorophenoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one is COCc1nc2c(o1)CCN(C(=O)C(C)Oc1cccc(Cl)c1)C2.
What is the InChIKey of 2-(3-chlorophenoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one?
The InChIKey is ITUNPTDGGSEJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-11(23-13-5-3-4-12(18)8-13)17(21)20-7-6-15-14(9-20)19-16(24-15)10-22-2/h3-5,8,11H,6-7,9-10H2,1-2H3.
What are the key properties of 2-(3-chlorophenoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one?
2-(3-chlorophenoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one has a molecular weight of 350.80 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 169413425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).