[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate

C22H24N2O5 — CID 4235678

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
SMILESCc1cc(C(=O)COC(=O)COc2ccccc2C#N)c(C)n1CC1CCCO1
InChIInChI=1S/C22H24N2O5/c1-15-10-19(16(2)24(15)12-18-7-5-9-27-18)20(25)13-29-22(26)14-28-21-8-4-3-6-17(21)11-23/h3-4,6,8,10,18H,5,7,9,12-14H2,1-2H3
InChIKeyWWHCDPRZGQZOLC-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.96
Rot. Bonds8

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate (PubChem CID 4235678) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
PubChem CID4235678
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
SMILESCc1cc(C(=O)COC(=O)COc2ccccc2C#N)c(C)n1CC1CCCO1
InChIInChI=1S/C22H24N2O5/c1-15-10-19(16(2)24(15)12-18-7-5-9-27-18)20(25)13-29-22(26)14-28-21-8-4-3-6-17(21)11-23/h3-4,6,8,10,18H,5,7,9,12-14H2,1-2H3
InChIKeyWWHCDPRZGQZOLC-UHFFFAOYSA-N
XLogP2.96
TPSA90.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate with MolForge

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Related Compounds

2-[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzamide
CID 2109651
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 2403508
2-[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzamide
CID 2525555
3-[3-[2-(2-Carbamoylphenoxy)-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]propanoic acid methyl ester
CID 2475619
CB2 Inhibitor, 4
CID 7599208
ethyl 1-(2,3-dimethoxybenzyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 658742
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2424508
5-Bromo-2-furancarboxylic acid [2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester
CID 2424629
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylbenzoate
CID 2659395
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2999688
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 3894146
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 4336826

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate (CID 4235678) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate is Cc1cc(C(=O)COC(=O)COc2ccccc2C#N)c(C)n1CC1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The InChIKey is WWHCDPRZGQZOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-15-10-19(16(2)24(15)12-18-7-5-9-27-18)20(25)13-29-22(26)14-28-21-8-4-3-6-17(21)11-23/h3-4,6,8,10,18H,5,7,9,12-14H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate has a molecular weight of 396.44 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate is sourced from PubChem (CID 4235678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).