[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl quinoline-2-carboxylate

C21H18N2O4 — CID 4859649

IUPAC[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl quinoline-2-carboxylate
SMILESCOc1ccc(C2=NOC(COC(=O)c3ccc4ccccc4n3)C2)cc1
InChIInChI=1S/C21H18N2O4/c1-25-16-9-6-15(7-10-16)20-12-17(27-23-20)13-26-21(24)19-11-8-14-4-2-3-5-18(14)22-19/h2-11,17H,12-13H2,1H3
InChIKeyGQAHKIATSJSBMD-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.59
Rot. Bonds5

About [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl quinoline-2-carboxylate

[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl quinoline-2-carboxylate (PubChem CID 4859649) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl quinoline-2-carboxylate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl quinoline-2-carboxylate
PubChem CID4859649
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl quinoline-2-carboxylate
SMILESCOc1ccc(C2=NOC(COC(=O)c3ccc4ccccc4n3)C2)cc1
InChIInChI=1S/C21H18N2O4/c1-25-16-9-6-15(7-10-16)20-12-17(27-23-20)13-26-21(24)19-11-8-14-4-2-3-5-18(14)22-19/h2-11,17H,12-13H2,1H3
InChIKeyGQAHKIATSJSBMD-UHFFFAOYSA-N
XLogP3.59
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl quinoline-2-carboxylate?
The IUPAC name of [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl quinoline-2-carboxylate (CID 4859649) is [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl quinoline-2-carboxylate.
What is the SMILES notation for [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl quinoline-2-carboxylate?
The canonical SMILES for [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl quinoline-2-carboxylate is COc1ccc(C2=NOC(COC(=O)c3ccc4ccccc4n3)C2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl quinoline-2-carboxylate?
The InChIKey is GQAHKIATSJSBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-25-16-9-6-15(7-10-16)20-12-17(27-23-20)13-26-21(24)19-11-8-14-4-2-3-5-18(14)22-19/h2-11,17H,12-13H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl quinoline-2-carboxylate?
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl quinoline-2-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl quinoline-2-carboxylate is sourced from PubChem (CID 4859649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).