5-(2,4-dibromo-5-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylic acid

C15H15Br2NO3 — CID 103416572

IUPAC5-(2,4-dibromo-5-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCOc1cc(-c2ccc(C(=O)O)n2C(C)C)c(Br)cc1Br
InChIInChI=1S/C15H15Br2NO3/c1-8(2)18-12(4-5-13(18)15(19)20)9-6-14(21-3)11(17)7-10(9)16/h4-8H,1-3H3,(H,19,20)
InChIKeyLRYOETGITAKAQQ-UHFFFAOYSA-N
MW417.10 g/mol
LogP4.97
Rot. Bonds4

About 5-(2,4-dibromo-5-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylic acid

5-(2,4-dibromo-5-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylic acid (PubChem CID 103416572) has the molecular formula C15H15Br2NO3 and a molecular weight of 417.10 g/mol. Its IUPAC name is 5-(2,4-dibromo-5-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,4-dibromo-5-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
PubChem CID103416572
Molecular FormulaC15H15Br2NO3
Molecular Weight417.10 g/mol
Exact Mass414.94
IUPAC Name5-(2,4-dibromo-5-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCOc1cc(-c2ccc(C(=O)O)n2C(C)C)c(Br)cc1Br
InChIInChI=1S/C15H15Br2NO3/c1-8(2)18-12(4-5-13(18)15(19)20)9-6-14(21-3)11(17)7-10(9)16/h4-8H,1-3H3,(H,19,20)
InChIKeyLRYOETGITAKAQQ-UHFFFAOYSA-N
XLogP4.97
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.10
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-bromo-5-iodophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 114261132
5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82095061
5-(2-bromo-4,6-difluorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43671938
5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82095064
5-(4-bromo-3-methoxyphenyl)-1-cyclopropylpyrrole-2-carboxylic acid
CID 107622885
5-(2-methoxy-5-methylphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82085728
4-(2-bromophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 117222505
3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid
CID 103412855
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 82860291
2-(4-bromo-3-methoxyphenyl)propanoic acid
CID 83733451
methyl 5-(3-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylate
CID 117222769

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dibromo-5-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(2,4-dibromo-5-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylic acid (CID 103416572) is 5-(2,4-dibromo-5-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(2,4-dibromo-5-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(2,4-dibromo-5-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylic acid is COc1cc(-c2ccc(C(=O)O)n2C(C)C)c(Br)cc1Br.
What is the InChIKey of 5-(2,4-dibromo-5-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The InChIKey is LRYOETGITAKAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2NO3/c1-8(2)18-12(4-5-13(18)15(19)20)9-6-14(21-3)11(17)7-10(9)16/h4-8H,1-3H3,(H,19,20).
What are the key properties of 5-(2,4-dibromo-5-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
5-(2,4-dibromo-5-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylic acid has a molecular weight of 417.10 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dibromo-5-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylic acid is sourced from PubChem (CID 103416572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).