4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile

C20H22N2O3 — CID 3962952

IUPAC4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
SMILESCc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1CC1CCCO1
InChIInChI=1S/C20H22N2O3/c1-14-10-19(15(2)22(14)12-18-4-3-9-24-18)20(23)13-25-17-7-5-16(11-21)6-8-17/h5-8,10,18H,3-4,9,12-13H2,1-2H3
InChIKeyCCIFKXOJXSWGTC-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.42
Rot. Bonds6

About 4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile

4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile (PubChem CID 3962952) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
PubChem CID3962952
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
SMILESCc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1CC1CCCO1
InChIInChI=1S/C20H22N2O3/c1-14-10-19(15(2)22(14)12-18-4-3-9-24-18)20(23)13-25-17-7-5-16(11-21)6-8-17/h5-8,10,18H,3-4,9,12-13H2,1-2H3
InChIKeyCCIFKXOJXSWGTC-UHFFFAOYSA-N
XLogP3.42
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile (CID 3962952) is 4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile is Cc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1CC1CCCO1.
What is the InChIKey of 4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is CCIFKXOJXSWGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-10-19(15(2)22(14)12-18-4-3-9-24-18)20(23)13-25-17-7-5-16(11-21)6-8-17/h5-8,10,18H,3-4,9,12-13H2,1-2H3.
What are the key properties of 4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile?
4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 338.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 3962952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).