[4-[(2S)-3-acetyl-2-[(N-acetyl-4-bromoanilino)methyl]-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate

C23H22BrN3O7 — CID 92906131

IUPAC[4-[(2S)-3-acetyl-2-[(N-acetyl-4-bromoanilino)methyl]-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1ccc(C2=NN(C(C)=O)[C@H](CN(C(C)=O)c3ccc(Br)cc3)O2)c(OC(C)=O)c1
InChIInChI=1S/C23H22BrN3O7/c1-13(28)26(18-7-5-17(24)6-8-18)12-22-27(14(2)29)25-23(34-22)20-10-9-19(32-15(3)30)11-21(20)33-16(4)31/h5-11,22H,12H2,1-4H3/t22-/m0/s1
InChIKeyZXMOMKSVGSQKJM-QFIPXVFZSA-N
MW532.35 g/mol
LogP3.22
Rot. Bonds6

About [4-[(2S)-3-acetyl-2-[(N-acetyl-4-bromoanilino)methyl]-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate

[4-[(2S)-3-acetyl-2-[(N-acetyl-4-bromoanilino)methyl]-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate (PubChem CID 92906131) has the molecular formula C23H22BrN3O7 and a molecular weight of 532.35 g/mol. Its IUPAC name is [4-[(2S)-3-acetyl-2-[(N-acetyl-4-bromoanilino)methyl]-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(2S)-3-acetyl-2-[(N-acetyl-4-bromoanilino)methyl]-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate
PubChem CID92906131
Molecular FormulaC23H22BrN3O7
Molecular Weight532.35 g/mol
Exact Mass531.06
IUPAC Name[4-[(2S)-3-acetyl-2-[(N-acetyl-4-bromoanilino)methyl]-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1ccc(C2=NN(C(C)=O)[C@H](CN(C(C)=O)c3ccc(Br)cc3)O2)c(OC(C)=O)c1
InChIInChI=1S/C23H22BrN3O7/c1-13(28)26(18-7-5-17(24)6-8-18)12-22-27(14(2)29)25-23(34-22)20-10-9-19(32-15(3)30)11-21(20)33-16(4)31/h5-11,22H,12H2,1-4H3/t22-/m0/s1
InChIKeyZXMOMKSVGSQKJM-QFIPXVFZSA-N
XLogP3.22
TPSA114.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-acetyl-2-[(N-acetyl-4-bromoanilino)methyl]-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate?
The IUPAC name of [4-[(2S)-3-acetyl-2-[(N-acetyl-4-bromoanilino)methyl]-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate (CID 92906131) is [4-[(2S)-3-acetyl-2-[(N-acetyl-4-bromoanilino)methyl]-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate.
What is the SMILES notation for [4-[(2S)-3-acetyl-2-[(N-acetyl-4-bromoanilino)methyl]-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate?
The canonical SMILES for [4-[(2S)-3-acetyl-2-[(N-acetyl-4-bromoanilino)methyl]-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate is CC(=O)Oc1ccc(C2=NN(C(C)=O)[C@H](CN(C(C)=O)c3ccc(Br)cc3)O2)c(OC(C)=O)c1.
What is the InChIKey of [4-[(2S)-3-acetyl-2-[(N-acetyl-4-bromoanilino)methyl]-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate?
The InChIKey is ZXMOMKSVGSQKJM-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22BrN3O7/c1-13(28)26(18-7-5-17(24)6-8-18)12-22-27(14(2)29)25-23(34-22)20-10-9-19(32-15(3)30)11-21(20)33-16(4)31/h5-11,22H,12H2,1-4H3/t22-/m0/s1.
What are the key properties of [4-[(2S)-3-acetyl-2-[(N-acetyl-4-bromoanilino)methyl]-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate?
[4-[(2S)-3-acetyl-2-[(N-acetyl-4-bromoanilino)methyl]-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate has a molecular weight of 532.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-acetyl-2-[(N-acetyl-4-bromoanilino)methyl]-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate is sourced from PubChem (CID 92906131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).