1-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-(2-hydroxy-5-methylphenyl)ethanone

C20H21NO5 — CID 161321904

IUPAC1-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-(2-hydroxy-5-methylphenyl)ethanone
SMILESCOc1cccc(C2=NOC(C(=O)Cc3cc(C)ccc3O)C2)c1OC
InChIInChI=1S/C20H21NO5/c1-12-7-8-16(22)13(9-12)10-17(23)19-11-15(21-26-19)14-5-4-6-18(24-2)20(14)25-3/h4-9,19,22H,10-11H2,1-3H3
InChIKeyQIQBFVAOOAQRKY-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.02
Rot. Bonds6

About 1-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-(2-hydroxy-5-methylphenyl)ethanone

1-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-(2-hydroxy-5-methylphenyl)ethanone (PubChem CID 161321904) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-(2-hydroxy-5-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-(2-hydroxy-5-methylphenyl)ethanone
PubChem CID161321904
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name1-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-(2-hydroxy-5-methylphenyl)ethanone
SMILESCOc1cccc(C2=NOC(C(=O)Cc3cc(C)ccc3O)C2)c1OC
InChIInChI=1S/C20H21NO5/c1-12-7-8-16(22)13(9-12)10-17(23)19-11-15(21-26-19)14-5-4-6-18(24-2)20(14)25-3/h4-9,19,22H,10-11H2,1-3H3
InChIKeyQIQBFVAOOAQRKY-UHFFFAOYSA-N
XLogP3.02
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-(2-hydroxy-5-methylphenyl)ethanone?
The IUPAC name of 1-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-(2-hydroxy-5-methylphenyl)ethanone (CID 161321904) is 1-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-(2-hydroxy-5-methylphenyl)ethanone.
What is the SMILES notation for 1-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-(2-hydroxy-5-methylphenyl)ethanone?
The canonical SMILES for 1-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-(2-hydroxy-5-methylphenyl)ethanone is COc1cccc(C2=NOC(C(=O)Cc3cc(C)ccc3O)C2)c1OC.
What is the InChIKey of 1-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-(2-hydroxy-5-methylphenyl)ethanone?
The InChIKey is QIQBFVAOOAQRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-12-7-8-16(22)13(9-12)10-17(23)19-11-15(21-26-19)14-5-4-6-18(24-2)20(14)25-3/h4-9,19,22H,10-11H2,1-3H3.
What are the key properties of 1-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-(2-hydroxy-5-methylphenyl)ethanone?
1-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-(2-hydroxy-5-methylphenyl)ethanone has a molecular weight of 355.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-(2-hydroxy-5-methylphenyl)ethanone is sourced from PubChem (CID 161321904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).