methyl 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C13H15NO5 — CID 54122801

IUPACmethyl 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1CC(c2ccc(OC)c(OC)c2)=NO1
InChIInChI=1S/C13H15NO5/c1-16-10-5-4-8(6-11(10)17-2)9-7-12(19-14-9)13(15)18-3/h4-6,12H,7H2,1-3H3
InChIKeyNOXGZBVNZDQMNQ-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.37
Rot. Bonds4

About methyl 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

methyl 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 54122801) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID54122801
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1CC(c2ccc(OC)c(OC)c2)=NO1
InChIInChI=1S/C13H15NO5/c1-16-10-5-4-8(6-11(10)17-2)9-7-12(19-14-9)13(15)18-3/h4-6,12H,7H2,1-3H3
InChIKeyNOXGZBVNZDQMNQ-UHFFFAOYSA-N
XLogP1.37
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 54122801) is methyl 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)C1CC(c2ccc(OC)c(OC)c2)=NO1.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is NOXGZBVNZDQMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-16-10-5-4-8(6-11(10)17-2)9-7-12(19-14-9)13(15)18-3/h4-6,12H,7H2,1-3H3.
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
methyl 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 265.26 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 54122801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).