3-(2,6-dichlorophenyl)-6-(4-methoxyphenyl)-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one

C20H14Cl2N2O3 — CID 25102447

IUPAC3-(2,6-dichlorophenyl)-6-(4-methoxyphenyl)-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one
SMILESCOc1ccc(-c2cc3onc(-c4c(Cl)cccc4Cl)c3c(=O)n2C)cc1
InChIInChI=1S/C20H14Cl2N2O3/c1-24-15(11-6-8-12(26-2)9-7-11)10-16-18(20(24)25)19(23-27-16)17-13(21)4-3-5-14(17)22/h3-10H,1-2H3
InChIKeyXQWAVQQMWMAOKK-UHFFFAOYSA-N
MW401.25 g/mol
LogP5.18
Rot. Bonds3

About 3-(2,6-dichlorophenyl)-6-(4-methoxyphenyl)-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one

3-(2,6-dichlorophenyl)-6-(4-methoxyphenyl)-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one (PubChem CID 25102447) has the molecular formula C20H14Cl2N2O3 and a molecular weight of 401.25 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-6-(4-methoxyphenyl)-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-6-(4-methoxyphenyl)-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one
PubChem CID25102447
Molecular FormulaC20H14Cl2N2O3
Molecular Weight401.25 g/mol
Exact Mass400.04
IUPAC Name3-(2,6-dichlorophenyl)-6-(4-methoxyphenyl)-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one
SMILESCOc1ccc(-c2cc3onc(-c4c(Cl)cccc4Cl)c3c(=O)n2C)cc1
InChIInChI=1S/C20H14Cl2N2O3/c1-24-15(11-6-8-12(26-2)9-7-11)10-16-18(20(24)25)19(23-27-16)17-13(21)4-3-5-14(17)22/h3-10H,1-2H3
InChIKeyXQWAVQQMWMAOKK-UHFFFAOYSA-N
XLogP5.18
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.25
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-6-(4-methoxyphenyl)-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-6-(4-methoxyphenyl)-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one (CID 25102447) is 3-(2,6-dichlorophenyl)-6-(4-methoxyphenyl)-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-6-(4-methoxyphenyl)-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-6-(4-methoxyphenyl)-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one is COc1ccc(-c2cc3onc(-c4c(Cl)cccc4Cl)c3c(=O)n2C)cc1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-6-(4-methoxyphenyl)-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one?
The InChIKey is XQWAVQQMWMAOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O3/c1-24-15(11-6-8-12(26-2)9-7-11)10-16-18(20(24)25)19(23-27-16)17-13(21)4-3-5-14(17)22/h3-10H,1-2H3.
What are the key properties of 3-(2,6-dichlorophenyl)-6-(4-methoxyphenyl)-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one?
3-(2,6-dichlorophenyl)-6-(4-methoxyphenyl)-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one has a molecular weight of 401.25 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-6-(4-methoxyphenyl)-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 25102447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).