2-(3,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole

C13H17NO3 — CID 2779168

IUPAC2-(3,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCOc1ccc(C2=NC(C)(C)CO2)cc1OC
InChIInChI=1S/C13H17NO3/c1-13(2)8-17-12(14-13)9-5-6-10(15-3)11(7-9)16-4/h5-7H,8H2,1-4H3
InChIKeyLLBMTOGCQQKFAR-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.26
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole

2-(3,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 2779168) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole
PubChem CID2779168
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(3,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCOc1ccc(C2=NC(C)(C)CO2)cc1OC
InChIInChI=1S/C13H17NO3/c1-13(2)8-17-12(14-13)9-5-6-10(15-3)11(7-9)16-4/h5-7H,8H2,1-4H3
InChIKeyLLBMTOGCQQKFAR-UHFFFAOYSA-N
XLogP2.26
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole (CID 2779168) is 2-(3,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole is COc1ccc(C2=NC(C)(C)CO2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is LLBMTOGCQQKFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2)8-17-12(14-13)9-5-6-10(15-3)11(7-9)16-4/h5-7H,8H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole?
2-(3,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 235.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 2779168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).