2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone

C19H21BrFNO3 — CID 34650775

IUPAC2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2ccc(F)cc2Br)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C19H21BrFNO3/c1-12-8-16(13(2)22(12)10-15-4-3-7-24-15)18(23)11-25-19-6-5-14(21)9-17(19)20/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3/t15-/m0/s1
InChIKeyGAHHPZLWQWRSEX-HNNXBMFYSA-N
MW410.28 g/mol
LogP4.45
Rot. Bonds6

About 2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone

2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone (PubChem CID 34650775) has the molecular formula C19H21BrFNO3 and a molecular weight of 410.28 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
PubChem CID34650775
Molecular FormulaC19H21BrFNO3
Molecular Weight410.28 g/mol
Exact Mass409.07
IUPAC Name2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2ccc(F)cc2Br)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C19H21BrFNO3/c1-12-8-16(13(2)22(12)10-15-4-3-7-24-15)18(23)11-25-19-6-5-14(21)9-17(19)20/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3/t15-/m0/s1
InChIKeyGAHHPZLWQWRSEX-HNNXBMFYSA-N
XLogP4.45
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone with MolForge

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Related Compounds

2-(2-chloro-4-phenylphenoxy)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 7652892
5-chloro-2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 17477073
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2593762
2-(5-chloroquinolin-8-yl)oxy-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 8716293
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-bromobenzoate
CID 2454520
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767149
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2659415
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 7831440
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 2653723
2-[4-(4-chlorobenzoyl)phenoxy]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 5162740
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525714
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 4005909

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone (CID 34650775) is 2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone is Cc1cc(C(=O)COc2ccc(F)cc2Br)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
The InChIKey is GAHHPZLWQWRSEX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21BrFNO3/c1-12-8-16(13(2)22(12)10-15-4-3-7-24-15)18(23)11-25-19-6-5-14(21)9-17(19)20/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone has a molecular weight of 410.28 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 34650775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).