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

C26H22N4O7 — CID 98222639

IUPAC[2-[(2R)-3-acetyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1[C@H]1OC(c2ccc(NC(=O)c3ccccc3C)cc2)=NN1C(C)=O
InChIInChI=1S/C26H22N4O7/c1-15-6-4-5-7-21(15)24(33)27-19-10-8-18(9-11-19)25-28-29(16(2)31)26(37-25)22-14-20(30(34)35)12-13-23(22)36-17(3)32/h4-14,26H,1-3H3,(H,27,33)/t26-/m1/s1
InChIKeyULMJYYBBVZGAKM-AREMUKBSSA-N
MW502.48 g/mol
LogP4.32
Rot. Bonds6

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

[2-[(2R)-3-acetyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate (PubChem CID 98222639) has the molecular formula C26H22N4O7 and a molecular weight of 502.48 g/mol. Its IUPAC name is [2-[(2R)-3-acetyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate.

Molecular Properties

Compound Name[2-[(2R)-3-acetyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
PubChem CID98222639
Molecular FormulaC26H22N4O7
Molecular Weight502.48 g/mol
Exact Mass502.15
IUPAC Name[2-[(2R)-3-acetyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1[C@H]1OC(c2ccc(NC(=O)c3ccccc3C)cc2)=NN1C(C)=O
InChIInChI=1S/C26H22N4O7/c1-15-6-4-5-7-21(15)24(33)27-19-10-8-18(9-11-19)25-28-29(16(2)31)26(37-25)22-14-20(30(34)35)12-13-23(22)36-17(3)32/h4-14,26H,1-3H3,(H,27,33)/t26-/m1/s1
InChIKeyULMJYYBBVZGAKM-AREMUKBSSA-N
XLogP4.32
TPSA140.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
CID 98222644
[2-[(2S)-3-acetyl-2-[3-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-chloro-6-nitrophenyl] acetate
CID 98222029
[2-(3-acetyl-2-phenyl-2H-1,3,4-oxadiazol-5-yl)-4-nitrophenyl] acetate
CID 46352223
[3-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712675
[3-[(2S)-3-acetyl-2-(2-chloro-5-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-5-acetyloxyphenyl] acetate
CID 92712668
[2-[(2R)-3-acetyl-5-(4-fluorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 850776
1-[2-(5-bromo-2-ethoxyphenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352383
[2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
CID 98165459
1-[(2R)-2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063794
[2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
CID 46352240
N-[3-[(2S)-3-acetyl-2-(3-phenoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-2-methylbenzamide
CID 95063884
N-[3-[3-acetyl-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide
CID 46352364

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-3-acetyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate?
The IUPAC name of [2-[(2R)-3-acetyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate (CID 98222639) is [2-[(2R)-3-acetyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate.
What is the SMILES notation for [2-[(2R)-3-acetyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate?
The canonical SMILES for [2-[(2R)-3-acetyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate is CC(=O)Oc1ccc([N+](=O)[O-])cc1[C@H]1OC(c2ccc(NC(=O)c3ccccc3C)cc2)=NN1C(C)=O.
What is the InChIKey of [2-[(2R)-3-acetyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate?
The InChIKey is ULMJYYBBVZGAKM-AREMUKBSSA-N. The full InChI is InChI=1S/C26H22N4O7/c1-15-6-4-5-7-21(15)24(33)27-19-10-8-18(9-11-19)25-28-29(16(2)31)26(37-25)22-14-20(30(34)35)12-13-23(22)36-17(3)32/h4-14,26H,1-3H3,(H,27,33)/t26-/m1/s1.
What are the key properties of [2-[(2R)-3-acetyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate?
[2-[(2R)-3-acetyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate has a molecular weight of 502.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-3-acetyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate is sourced from PubChem (CID 98222639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).