2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile

C19H17N3O3 — CID 7998624

IUPAC2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
SMILESCc1cc(-n2c(C)cc(C(=O)COc3ccccc3C#N)c2C)no1
InChIInChI=1S/C19H17N3O3/c1-12-8-16(14(3)22(12)19-9-13(2)25-21-19)17(23)11-24-18-7-5-4-6-15(18)10-20/h4-9H,11H2,1-3H3
InChIKeyZMBSOPOEOZVZSZ-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.52
Rot. Bonds5

About 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile

2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile (PubChem CID 7998624) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
PubChem CID7998624
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
SMILESCc1cc(-n2c(C)cc(C(=O)COc3ccccc3C#N)c2C)no1
InChIInChI=1S/C19H17N3O3/c1-12-8-16(14(3)22(12)19-9-13(2)25-21-19)17(23)11-24-18-7-5-4-6-15(18)10-20/h4-9H,11H2,1-3H3
InChIKeyZMBSOPOEOZVZSZ-UHFFFAOYSA-N
XLogP3.52
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
CID 2500635
7-[2-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 2610946
5-Chloro-2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 8166701
1-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2632408
2-(2-(1-Cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethoxy)benzonitrile
CID 8001631
2-(3-Acetylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 2536348
1-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 2672202
1-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4799497
2-(3,4-Difluorophenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 8496719
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509340
Methyl 4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzoate
CID 4826639
2-(4-Chlorophenoxy)-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 4880757

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile (CID 7998624) is 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile is Cc1cc(-n2c(C)cc(C(=O)COc3ccccc3C#N)c2C)no1.
What is the InChIKey of 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is ZMBSOPOEOZVZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-8-16(14(3)22(12)19-9-13(2)25-21-19)17(23)11-24-18-7-5-4-6-15(18)10-20/h4-9H,11H2,1-3H3.
What are the key properties of 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile?
2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 335.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 7998624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).