4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile

C22H19FN2O2 — CID 7818560

IUPAC4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
SMILESCc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H19FN2O2/c1-15-11-21(16(2)25(15)13-18-3-7-19(23)8-4-18)22(26)14-27-20-9-5-17(12-24)6-10-20/h3-11H,13-14H2,1-2H3
InChIKeyXRDHTAVKZQBFSU-UHFFFAOYSA-N
MW362.40 g/mol
LogP4.43
Rot. Bonds6

About 4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile

4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile (PubChem CID 7818560) has the molecular formula C22H19FN2O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is 4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
PubChem CID7818560
Molecular FormulaC22H19FN2O2
Molecular Weight362.40 g/mol
Exact Mass362.14
IUPAC Name4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
SMILESCc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H19FN2O2/c1-15-11-21(16(2)25(15)13-18-3-7-19(23)8-4-18)22(26)14-27-20-9-5-17(12-24)6-10-20/h3-11H,13-14H2,1-2H3
InChIKeyXRDHTAVKZQBFSU-UHFFFAOYSA-N
XLogP4.43
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7503229
methyl 3-[3-[2-(4-cyanophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7818819
1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 55053723
4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7503388
2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7185034
2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 122521315
1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 7788187
1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 5311555
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767703
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7783681
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227656
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833469

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile (CID 7818560) is 4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile is Cc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of 4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is XRDHTAVKZQBFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2/c1-15-11-21(16(2)25(15)13-18-3-7-19(23)8-4-18)22(26)14-27-20-9-5-17(12-24)6-10-20/h3-11H,13-14H2,1-2H3.
What are the key properties of 4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 362.40 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 7818560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).