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

C22H23N3O5 — CID 53210111

IUPAC4-[[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCOc1ccc(Cc2nc(CN3C(=O)COc4ccccc43)no2)cc1OCC
InChIInChI=1S/C22H23N3O5/c1-3-27-18-10-9-15(11-19(18)28-4-2)12-21-23-20(24-30-21)13-25-16-7-5-6-8-17(16)29-14-22(25)26/h5-11H,3-4,12-14H2,1-2H3
InChIKeyYUVPWNDNUAFNCK-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.38
Rot. Bonds8

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

4-[[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 53210111) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-[[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID53210111
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name4-[[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESCCOc1ccc(Cc2nc(CN3C(=O)COc4ccccc43)no2)cc1OCC
InChIInChI=1S/C22H23N3O5/c1-3-27-18-10-9-15(11-19(18)28-4-2)12-21-23-20(24-30-21)13-25-16-7-5-6-8-17(16)29-14-22(25)26/h5-11H,3-4,12-14H2,1-2H3
InChIKeyYUVPWNDNUAFNCK-UHFFFAOYSA-N
XLogP3.38
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
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-[[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1,4-benzoxazin-3-one (CID 53210111) is 4-[[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1,4-benzoxazin-3-one is CCOc1ccc(Cc2nc(CN3C(=O)COc4ccccc43)no2)cc1OCC.
What is the InChIKey of 4-[[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is YUVPWNDNUAFNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-3-27-18-10-9-15(11-19(18)28-4-2)12-21-23-20(24-30-21)13-25-16-7-5-6-8-17(16)29-14-22(25)26/h5-11H,3-4,12-14H2,1-2H3.
What are the key properties of 4-[[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1,4-benzoxazin-3-one?
4-[[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 409.44 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3,4-diethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 53210111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).