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

C19H17N3O4 — CID 53127066

IUPAC4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(-c3noc(-c4cccc(OC)c4)n3)cc21
InChIInChI=1S/C19H17N3O4/c1-3-22-15-10-12(7-8-16(15)25-11-17(22)23)18-20-19(26-21-18)13-5-4-6-14(9-13)24-2/h4-10H,3,11H2,1-2H3
InChIKeyAVFDZANNRDCBAH-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.16
Rot. Bonds4

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

4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one (PubChem CID 53127066) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one
PubChem CID53127066
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(-c3noc(-c4cccc(OC)c4)n3)cc21
InChIInChI=1S/C19H17N3O4/c1-3-22-15-10-12(7-8-16(15)25-11-17(22)23)18-20-19(26-21-18)13-5-4-6-14(9-13)24-2/h4-10H,3,11H2,1-2H3
InChIKeyAVFDZANNRDCBAH-UHFFFAOYSA-N
XLogP3.16
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one
CID 53127053
6-ethylsulfonyl-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101113
4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one
CID 95092146
6-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53127147
6-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53127125
4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 53127128
N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 53011774
4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one
CID 53127113
6-chloro-4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101060
3-(4-fluorophenyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 6459125
4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 53127032
2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 53127036

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one (CID 53127066) is 4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one is CCN1C(=O)COc2ccc(-c3noc(-c4cccc(OC)c4)n3)cc21.
What is the InChIKey of 4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one?
The InChIKey is AVFDZANNRDCBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-3-22-15-10-12(7-8-16(15)25-11-17(22)23)18-20-19(26-21-18)13-5-4-6-14(9-13)24-2/h4-10H,3,11H2,1-2H3.
What are the key properties of 4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one?
4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one has a molecular weight of 351.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 53127066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).