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

C20H22BrNO4 — CID 5057111

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2Br)c(C)n1CC1CCCO1
InChIInChI=1S/C20H22BrNO4/c1-13-10-17(14(2)22(13)11-15-6-5-9-25-15)19(23)12-26-20(24)16-7-3-4-8-18(16)21/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3
InChIKeyDDYGZGMTWMFEHB-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.09
Rot. Bonds6

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

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate (PubChem CID 5057111) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
PubChem CID5057111
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2Br)c(C)n1CC1CCCO1
InChIInChI=1S/C20H22BrNO4/c1-13-10-17(14(2)22(13)11-15-6-5-9-25-15)19(23)12-26-20(24)16-7-3-4-8-18(16)21/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3
InChIKeyDDYGZGMTWMFEHB-UHFFFAOYSA-N
XLogP4.09
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 4018594
[2-[1-(4-Bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] propanoate
CID 2096395
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 2401486
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555172
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 4336826
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 4353425
2-(4-Bromo-2-fluorophenoxy)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 4781434
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 4804299
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 24817865
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate
CID 4783818
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate
CID 7478278
[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 2998212

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate (CID 5057111) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate is Cc1cc(C(=O)COC(=O)c2ccccc2Br)c(C)n1CC1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate?
The InChIKey is DDYGZGMTWMFEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-13-10-17(14(2)22(13)11-15-6-5-9-25-15)19(23)12-26-20(24)16-7-3-4-8-18(16)21/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate has a molecular weight of 420.30 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-bromobenzoate is sourced from PubChem (CID 5057111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).