methyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C16H16BrNO4 — CID 26218062

IUPACmethyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc(Br)cc2)c1C
InChIInChI=1S/C16H16BrNO4/c1-9-14(16(20)21-3)10(2)18-15(9)13(19)8-22-12-6-4-11(17)5-7-12/h4-7,18H,8H2,1-3H3
InChIKeyUTZQAIZIGPBQGF-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.44
Rot. Bonds5

About methyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 26218062) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is methyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID26218062
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Namemethyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc(Br)cc2)c1C
InChIInChI=1S/C16H16BrNO4/c1-9-14(16(20)21-3)10(2)18-15(9)13(19)8-22-12-6-4-11(17)5-7-12/h4-7,18H,8H2,1-3H3
InChIKeyUTZQAIZIGPBQGF-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

methyl 5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082890
2-O-[(4-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2660217
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenoxy)ethanone
CID 9415675
methyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30157504
methyl 5-[(2R)-2-[2-(4-fluorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7791597
methyl 5-(4-methoxy-3,4-dioxobutanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 99110372
methyl 5-[(2S)-2-[2-(4-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7750707
ethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35726512
methyl 2,4-dimethyl-5-[2-[3-(2-methylphenoxy)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 30026362
ethyl 5-[2-(2-bromo-5-methoxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5097887
ethyl 5-[2-(3,5-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7467087
methyl 5-[2-(3,4-difluorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17396893

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 26218062) is methyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(Br)cc2)c1C.
What is the InChIKey of methyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is UTZQAIZIGPBQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-9-14(16(20)21-3)10(2)18-15(9)13(19)8-22-12-6-4-11(17)5-7-12/h4-7,18H,8H2,1-3H3.
What are the key properties of methyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate 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 5-[2-(4-bromophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 26218062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).