[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate

C28H22BrN3O5 — CID 98334473

IUPAC[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate
SMILESCOc1cc([C@@H]2OC(c3cc(-c4ccccc4)nc4ccccc34)=NN2C(C)=O)cc(Br)c1OC(C)=O
InChIInChI=1S/C28H22BrN3O5/c1-16(33)32-28(19-13-22(29)26(36-17(2)34)25(14-19)35-3)37-27(31-32)21-15-24(18-9-5-4-6-10-18)30-23-12-8-7-11-20(21)23/h4-15,28H,1-3H3/t28-/m0/s1
InChIKeySANUVBFCQZINDB-NDEPHWFRSA-N
MW560.40 g/mol
LogP5.84
Rot. Bonds5

About [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate

[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate (PubChem CID 98334473) has the molecular formula C28H22BrN3O5 and a molecular weight of 560.40 g/mol. Its IUPAC name is [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate
PubChem CID98334473
Molecular FormulaC28H22BrN3O5
Molecular Weight560.40 g/mol
Exact Mass559.07
IUPAC Name[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate
SMILESCOc1cc([C@@H]2OC(c3cc(-c4ccccc4)nc4ccccc34)=NN2C(C)=O)cc(Br)c1OC(C)=O
InChIInChI=1S/C28H22BrN3O5/c1-16(33)32-28(19-13-22(29)26(36-17(2)34)25(14-19)35-3)37-27(31-32)21-15-24(18-9-5-4-6-10-18)30-23-12-8-7-11-20(21)23/h4-15,28H,1-3H3/t28-/m0/s1
InChIKeySANUVBFCQZINDB-NDEPHWFRSA-N
XLogP5.84
TPSA90.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.40
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate
CID 92751883
1-[(2S)-2-(3-phenoxyphenyl)-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063921
1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22577280
[2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
CID 98334712
1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 41134614
1-[(2S)-5-(2-cyclopropylquinolin-4-yl)-2-(3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92751901
1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 93065220
[2-(3-acetyl-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-5-yl)-6-methoxy-4-nitrophenyl] acetate
CID 46352321
1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053152
1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 94045757
[2-[(2R)-3-acetyl-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
CID 92906148
1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22577051

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate?
The IUPAC name of [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate (CID 98334473) is [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate?
The canonical SMILES for [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate is COc1cc([C@@H]2OC(c3cc(-c4ccccc4)nc4ccccc34)=NN2C(C)=O)cc(Br)c1OC(C)=O.
What is the InChIKey of [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate?
The InChIKey is SANUVBFCQZINDB-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H22BrN3O5/c1-16(33)32-28(19-13-22(29)26(36-17(2)34)25(14-19)35-3)37-27(31-32)21-15-24(18-9-5-4-6-10-18)30-23-12-8-7-11-20(21)23/h4-15,28H,1-3H3/t28-/m0/s1.
What are the key properties of [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate?
[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate has a molecular weight of 560.40 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate is sourced from PubChem (CID 98334473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).