3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile

C19H21ClN2O3 — CID 51217000

IUPAC3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
SMILESCOCC(C)n1c(C)cc(C(=O)COc2ccc(C#N)cc2Cl)c1C
InChIInChI=1S/C19H21ClN2O3/c1-12-7-16(14(3)22(12)13(2)10-24-4)18(23)11-25-19-6-5-15(9-21)8-17(19)20/h5-8,13H,10-11H2,1-4H3
InChIKeyYWFTXYZOJVZHLC-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.10
Rot. Bonds7

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

3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile (PubChem CID 51217000) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
PubChem CID51217000
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
SMILESCOCC(C)n1c(C)cc(C(=O)COc2ccc(C#N)cc2Cl)c1C
InChIInChI=1S/C19H21ClN2O3/c1-12-7-16(14(3)22(12)13(2)10-24-4)18(23)11-25-19-6-5-15(9-21)8-17(19)20/h5-8,13H,10-11H2,1-4H3
InChIKeyYWFTXYZOJVZHLC-UHFFFAOYSA-N
XLogP4.10
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 8976981
2-(2-methoxy-5-nitrophenoxy)-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7931762
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564515
3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile
CID 60971514
methyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate
CID 7965316
2-(2-chloro-4-fluorophenoxy)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110656156
3-chloro-4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 8976583
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 2409620
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758400
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558601
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2411742
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8012524

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile (CID 51217000) is 3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile is COCC(C)n1c(C)cc(C(=O)COc2ccc(C#N)cc2Cl)c1C.
What is the InChIKey of 3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is YWFTXYZOJVZHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-12-7-16(14(3)22(12)13(2)10-24-4)18(23)11-25-19-6-5-15(9-21)8-17(19)20/h5-8,13H,10-11H2,1-4H3.
What are the key properties of 3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 360.84 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 51217000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).