(5-acetyl-2-methoxyphenyl)methyl 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate

C22H22N2O5 — CID 46671831

IUPAC(5-acetyl-2-methoxyphenyl)methyl 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)CCc1nc(-c2ccc(C)cc2)no1
InChIInChI=1S/C22H22N2O5/c1-14-4-6-16(7-5-14)22-23-20(29-24-22)10-11-21(26)28-13-18-12-17(15(2)25)8-9-19(18)27-3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyLVZSUIDSEGERRF-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.93
Rot. Bonds8

About (5-acetyl-2-methoxyphenyl)methyl 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate

(5-acetyl-2-methoxyphenyl)methyl 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 46671831) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID46671831
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)CCc1nc(-c2ccc(C)cc2)no1
InChIInChI=1S/C22H22N2O5/c1-14-4-6-16(7-5-14)22-23-20(29-24-22)10-11-21(26)28-13-18-12-17(15(2)25)8-9-19(18)27-3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyLVZSUIDSEGERRF-UHFFFAOYSA-N
XLogP3.93
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 34740429
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516071
(5-chloro-2-methoxyphenyl)methyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 46660052
1-[3-methoxy-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 30386873
(5-acetyl-2-methoxyphenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 7734631
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 55364962
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 33121550
(5-acetyl-2-methoxyphenyl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetate
CID 8737041
methyl 3-[3-[4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 22343336
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-methylphenoxy)propanoate
CID 35968055
(3-acetylphenyl) 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 86909262

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 46671831) is (5-acetyl-2-methoxyphenyl)methyl 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate is COc1ccc(C(C)=O)cc1COC(=O)CCc1nc(-c2ccc(C)cc2)no1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is LVZSUIDSEGERRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-14-4-6-16(7-5-14)22-23-20(29-24-22)10-11-21(26)28-13-18-12-17(15(2)25)8-9-19(18)27-3/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate?
(5-acetyl-2-methoxyphenyl)methyl 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 394.43 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 46671831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).