6-methyl-4-[[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

C25H21N3O4 — CID 30849813

IUPAC6-methyl-4-[[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(Cc1nc(-c3ccc(OCc4ccccc4)cc3)no1)C(=O)CO2
InChIInChI=1S/C25H21N3O4/c1-17-7-12-22-21(13-17)28(24(29)16-31-22)14-23-26-25(27-32-23)19-8-10-20(11-9-19)30-15-18-5-3-2-4-6-18/h2-13H,14-16H2,1H3
InChIKeyBMWGTTRCIYMWHK-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.55
Rot. Bonds6

About 6-methyl-4-[[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

6-methyl-4-[[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 30849813) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 6-methyl-4-[[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-methyl-4-[[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID30849813
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name6-methyl-4-[[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(Cc1nc(-c3ccc(OCc4ccccc4)cc3)no1)C(=O)CO2
InChIInChI=1S/C25H21N3O4/c1-17-7-12-22-21(13-17)28(24(29)16-31-22)14-23-26-25(27-32-23)19-8-10-20(11-9-19)30-15-18-5-3-2-4-6-18/h2-13H,14-16H2,1H3
InChIKeyBMWGTTRCIYMWHK-UHFFFAOYSA-N
XLogP4.55
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-methyl-4-[[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (CID 30849813) is 6-methyl-4-[[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-methyl-4-[[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-methyl-4-[[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(Cc1nc(-c3ccc(OCc4ccccc4)cc3)no1)C(=O)CO2.
What is the InChIKey of 6-methyl-4-[[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is BMWGTTRCIYMWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-17-7-12-22-21(13-17)28(24(29)16-31-22)14-23-26-25(27-32-23)19-8-10-20(11-9-19)30-15-18-5-3-2-4-6-18/h2-13H,14-16H2,1H3.
What are the key properties of 6-methyl-4-[[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
6-methyl-4-[[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 427.46 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 30849813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).