1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C28H25N3O5 — CID 22577280

IUPAC1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3cc(-c4ccccc4)nc4ccccc34)O2)c(OC)c1OC
InChIInChI=1S/C28H25N3O5/c1-17(32)31-28(36-27(30-31)20-14-15-24(33-2)26(35-4)25(20)34-3)21-16-23(18-10-6-5-7-11-18)29-22-13-9-8-12-19(21)22/h5-16,28H,1-4H3
InChIKeyYDACVEXCCGAYAL-UHFFFAOYSA-N
MW483.52 g/mol
LogP5.17
Rot. Bonds6

About 1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 22577280) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is 1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID22577280
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3cc(-c4ccccc4)nc4ccccc34)O2)c(OC)c1OC
InChIInChI=1S/C28H25N3O5/c1-17(32)31-28(36-27(30-31)20-14-15-24(33-2)26(35-4)25(20)34-3)21-16-23(18-10-6-5-7-11-18)29-22-13-9-8-12-19(21)22/h5-16,28H,1-4H3
InChIKeyYDACVEXCCGAYAL-UHFFFAOYSA-N
XLogP5.17
TPSA82.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate
CID 98334473
1-[(2S)-2-(3-phenoxyphenyl)-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063921
[2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
CID 98334712
[1-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
CID 92751951
1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22577051
1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053092
1-[(2R)-2-(2-chlorophenyl)-5-(2-cyclopropylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92751895
1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 93065220
1-[(2S)-2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 98334382
1-[(2S)-5-(2-cyclopropylquinolin-4-yl)-2-(3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92751901
1-[(2R)-5-(3-bromophenyl)-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92707049

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 22577280) is 1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C(c3cc(-c4ccccc4)nc4ccccc34)O2)c(OC)c1OC.
What is the InChIKey of 1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is YDACVEXCCGAYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-17(32)31-28(36-27(30-31)20-14-15-24(33-2)26(35-4)25(20)34-3)21-16-23(18-10-6-5-7-11-18)29-22-13-9-8-12-19(21)22/h5-16,28H,1-4H3.
What are the key properties of 1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 483.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 22577280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).