[2-[3-acetyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-methoxyphenyl] acetate

C27H25N3O6 — CID 46352200

IUPAC[2-[3-acetyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-methoxyphenyl] acetate
SMILESCOc1ccc(OC(C)=O)c(C2OC(c3ccc(NC(=O)c4ccc(C)cc4)cc3)=NN2C(C)=O)c1
InChIInChI=1S/C27H25N3O6/c1-16-5-7-19(8-6-16)25(33)28-21-11-9-20(10-12-21)26-29-30(17(2)31)27(36-26)23-15-22(34-4)13-14-24(23)35-18(3)32/h5-15,27H,1-4H3,(H,28,33)
InChIKeyUEFCEKHPAUBUSJ-UHFFFAOYSA-N
MW487.51 g/mol
LogP4.42
Rot. Bonds6

About [2-[3-acetyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-methoxyphenyl] acetate

[2-[3-acetyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-methoxyphenyl] acetate (PubChem CID 46352200) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is [2-[3-acetyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[3-acetyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-methoxyphenyl] acetate
PubChem CID46352200
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name[2-[3-acetyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-methoxyphenyl] acetate
SMILESCOc1ccc(OC(C)=O)c(C2OC(c3ccc(NC(=O)c4ccc(C)cc4)cc3)=NN2C(C)=O)c1
InChIInChI=1S/C27H25N3O6/c1-16-5-7-19(8-6-16)25(33)28-21-11-9-20(10-12-21)26-29-30(17(2)31)27(36-26)23-15-22(34-4)13-14-24(23)35-18(3)32/h5-15,27H,1-4H3,(H,28,33)
InChIKeyUEFCEKHPAUBUSJ-UHFFFAOYSA-N
XLogP4.42
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2S)-3-acetyl-5-(5-methylfuran-2-yl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzamide
CID 92713031
1-[2-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53019708
[1-[(2R)-3-acetyl-2-[4-[(3-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
CID 92713026
[2-[3-acetyl-2-[4-[(4-fluorobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
CID 46352353
[2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate
CID 95053147
N-[4-[(2R)-3-acetyl-2-(2-hydroxy-3-prop-2-enylphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide
CID 95053061
[4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate
CID 139220589
N-(4-methoxyphenyl)-4-(4-methylphenoxy)benzamide
CID 16651033
[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate
CID 95053156
[3-(2,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-[4-[(4-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838169
N-[4-[(2S)-3-acetyl-2-pyridin-2-yl-2H-1,3,4-oxadiazol-5-yl]phenyl]-3-chlorobenzamide
CID 95053024
N-[4-(3-acetyl-2-pyridin-2-yl-2H-1,3,4-oxadiazol-5-yl)phenyl]-3-chlorobenzamide
CID 53019682

Frequently Asked Questions

What is the IUPAC name of [2-[3-acetyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-methoxyphenyl] acetate?
The IUPAC name of [2-[3-acetyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-methoxyphenyl] acetate (CID 46352200) is [2-[3-acetyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-methoxyphenyl] acetate.
What is the SMILES notation for [2-[3-acetyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-methoxyphenyl] acetate?
The canonical SMILES for [2-[3-acetyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-methoxyphenyl] acetate is COc1ccc(OC(C)=O)c(C2OC(c3ccc(NC(=O)c4ccc(C)cc4)cc3)=NN2C(C)=O)c1.
What is the InChIKey of [2-[3-acetyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-methoxyphenyl] acetate?
The InChIKey is UEFCEKHPAUBUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-16-5-7-19(8-6-16)25(33)28-21-11-9-20(10-12-21)26-29-30(17(2)31)27(36-26)23-15-22(34-4)13-14-24(23)35-18(3)32/h5-15,27H,1-4H3,(H,28,33).
What are the key properties of [2-[3-acetyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-methoxyphenyl] acetate?
[2-[3-acetyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-methoxyphenyl] acetate has a molecular weight of 487.51 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-acetyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-methoxyphenyl] acetate is sourced from PubChem (CID 46352200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).