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

C20H17ClN2O3 — CID 8976583

IUPAC3-chloro-4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
SMILESCc1cc(C(=O)COc2ccc(C#N)cc2Cl)c(C)n1Cc1ccco1
InChIInChI=1S/C20H17ClN2O3/c1-13-8-17(14(2)23(13)11-16-4-3-7-25-16)19(24)12-26-20-6-5-15(10-22)9-18(20)21/h3-9H,11-12H2,1-2H3
InChIKeyDJYPBFRTNINJGU-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.53
Rot. Bonds6

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

3-chloro-4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile (PubChem CID 8976583) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is 3-chloro-4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
PubChem CID8976583
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name3-chloro-4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
SMILESCc1cc(C(=O)COc2ccc(C#N)cc2Cl)c(C)n1Cc1ccco1
InChIInChI=1S/C20H17ClN2O3/c1-13-8-17(14(2)23(13)11-16-4-3-7-25-16)19(24)12-26-20-6-5-15(10-22)9-18(20)21/h3-9H,11-12H2,1-2H3
InChIKeyDJYPBFRTNINJGU-UHFFFAOYSA-N
XLogP4.53
TPSA68.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-[2-[1-(furan-2-ylmethyl)-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

4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7503229
2-(2-chlorophenoxy)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7815844
3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 8976981
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 3912717
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-8-yloxyethanone
CID 4882543
3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile
CID 60971514
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylquinolin-8-yl)oxyethanone
CID 2540175
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chlorobenzoate
CID 2653715
3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 51217000
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 4038795
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631098
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2590398

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile (CID 8976583) is 3-chloro-4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile is Cc1cc(C(=O)COc2ccc(C#N)cc2Cl)c(C)n1Cc1ccco1.
What is the InChIKey of 3-chloro-4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is DJYPBFRTNINJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-13-8-17(14(2)23(13)11-16-4-3-7-25-16)19(24)12-26-20-6-5-15(10-22)9-18(20)21/h3-9H,11-12H2,1-2H3.
What are the key properties of 3-chloro-4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile?
3-chloro-4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 368.82 g/mol, XLogP of 4.53, 6 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-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 8976583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).