methyl 3-bromo-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethoxy]benzoate

C16H16BrNO4 — CID 24652267

IUPACmethyl 3-bromo-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)c2cc(C)[nH]c2C)c(Br)c1
InChIInChI=1S/C16H16BrNO4/c1-9-6-12(10(2)18-9)14(19)8-22-15-5-4-11(7-13(15)17)16(20)21-3/h4-7,18H,8H2,1-3H3
InChIKeyFILBOTRQKYQIEY-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.44
Rot. Bonds5

About methyl 3-bromo-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethoxy]benzoate

methyl 3-bromo-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethoxy]benzoate (PubChem CID 24652267) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is methyl 3-bromo-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethoxy]benzoate
PubChem CID24652267
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Namemethyl 3-bromo-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)c2cc(C)[nH]c2C)c(Br)c1
InChIInChI=1S/C16H16BrNO4/c1-9-6-12(10(2)18-9)14(19)8-22-15-5-4-11(7-13(15)17)16(20)21-3/h4-7,18H,8H2,1-3H3
InChIKeyFILBOTRQKYQIEY-UHFFFAOYSA-N
XLogP3.44
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-4-chlorophenoxy)-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 31120315
methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate
CID 36531543
methyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate
CID 36533845
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
methyl 3-bromo-4-[2-(3-bromoanilino)-2-oxoethoxy]benzoate
CID 36531528
methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 171484206
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate
CID 7647915
methyl 3-bromo-4-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethoxy]benzoate
CID 24652186
methyl 3-bromo-4-[2-(3-methoxy-5-methylphenyl)ethoxy]benzoate
CID 118619218
methyl 2-(4-acetyl-2-bromophenoxy)acetate
CID 66868355
2-(2-bromo-4-methoxyphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 104708049

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-bromo-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethoxy]benzoate (CID 24652267) is methyl 3-bromo-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-bromo-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)c2cc(C)[nH]c2C)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethoxy]benzoate?
The InChIKey is FILBOTRQKYQIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-9-6-12(10(2)18-9)14(19)8-22-15-5-4-11(7-13(15)17)16(20)21-3/h4-7,18H,8H2,1-3H3.
What are the key properties of methyl 3-bromo-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethoxy]benzoate?
methyl 3-bromo-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethoxy]benzoate has a molecular weight of 366.21 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethoxy]benzoate is sourced from PubChem (CID 24652267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).