2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone

C19H19BrN2O3 — CID 7949277

IUPAC2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
SMILESCc1ccc(OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)c(Br)c1
InChIInChI=1S/C19H19BrN2O3/c1-11-5-6-18(16(20)7-11)24-10-17(23)15-8-12(2)22(14(15)4)19-9-13(3)25-21-19/h5-9H,10H2,1-4H3
InChIKeyQWLHELFNZDWLNQ-UHFFFAOYSA-N
MW403.28 g/mol
LogP4.72
Rot. Bonds5

About 2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone

2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone (PubChem CID 7949277) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
PubChem CID7949277
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Name2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
SMILESCc1ccc(OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)c(Br)c1
InChIInChI=1S/C19H19BrN2O3/c1-11-5-6-18(16(20)7-11)24-10-17(23)15-8-12(2)22(14(15)4)19-9-13(3)25-21-19/h5-9H,10H2,1-4H3
InChIKeyQWLHELFNZDWLNQ-UHFFFAOYSA-N
XLogP4.72
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8563331
2-(4-bromophenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 7815687
2-(4-chloro-2-nitrophenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 7991192
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methoxy-4-nitrophenoxy)ethanone
CID 60619375
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-methylbenzoate
CID 2563222
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 46641118
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630370
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592559
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566511
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7463430
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515751
cis-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020741

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone (CID 7949277) is 2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone is Cc1ccc(OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
The InChIKey is QWLHELFNZDWLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c1-11-5-6-18(16(20)7-11)24-10-17(23)15-8-12(2)22(14(15)4)19-9-13(3)25-21-19/h5-9H,10H2,1-4H3.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone has a molecular weight of 403.28 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 7949277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).