4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one

C21H21N3O5 — CID 30849359

IUPAC4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCCOc1ccc(-c2noc(CN3C(=O)COc4cc(C)ccc43)n2)cc1OC
InChIInChI=1S/C21H21N3O5/c1-4-27-16-8-6-14(10-18(16)26-3)21-22-19(29-23-21)11-24-15-7-5-13(2)9-17(15)28-12-20(24)25/h5-10H,4,11-12H2,1-3H3
InChIKeyIVGQMTPWUDEDJQ-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.38
Rot. Bonds6

About 4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one

4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one (PubChem CID 30849359) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
PubChem CID30849359
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCCOc1ccc(-c2noc(CN3C(=O)COc4cc(C)ccc43)n2)cc1OC
InChIInChI=1S/C21H21N3O5/c1-4-27-16-8-6-14(10-18(16)26-3)21-22-19(29-23-21)11-24-15-7-5-13(2)9-17(15)28-12-20(24)25/h5-10H,4,11-12H2,1-3H3
InChIKeyIVGQMTPWUDEDJQ-UHFFFAOYSA-N
XLogP3.38
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one (CID 30849359) is 4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one is CCOc1ccc(-c2noc(CN3C(=O)COc4cc(C)ccc43)n2)cc1OC.
What is the InChIKey of 4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
The InChIKey is IVGQMTPWUDEDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-4-27-16-8-6-14(10-18(16)26-3)21-22-19(29-23-21)11-24-15-7-5-13(2)9-17(15)28-12-20(24)25/h5-10H,4,11-12H2,1-3H3.
What are the key properties of 4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one?
4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one has a molecular weight of 395.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-7-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 30849359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).