4-bromo-2-(4-ethoxycarbonyl-2-methylpyrrol-1-yl)benzoic acid

C15H14BrNO4 — CID 121362734

IUPAC4-bromo-2-(4-ethoxycarbonyl-2-methylpyrrol-1-yl)benzoic acid
SMILESCCOC(=O)c1cc(C)n(-c2cc(Br)ccc2C(=O)O)c1
InChIInChI=1S/C15H14BrNO4/c1-3-21-15(20)10-6-9(2)17(8-10)13-7-11(16)4-5-12(13)14(18)19/h4-8H,3H2,1-2H3,(H,18,19)
InChIKeyDAVXMZAIXDAPEM-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.42
Rot. Bonds4

About 4-bromo-2-(4-ethoxycarbonyl-2-methylpyrrol-1-yl)benzoic acid

4-bromo-2-(4-ethoxycarbonyl-2-methylpyrrol-1-yl)benzoic acid (PubChem CID 121362734) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 4-bromo-2-(4-ethoxycarbonyl-2-methylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(4-ethoxycarbonyl-2-methylpyrrol-1-yl)benzoic acid
PubChem CID121362734
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name4-bromo-2-(4-ethoxycarbonyl-2-methylpyrrol-1-yl)benzoic acid
SMILESCCOC(=O)c1cc(C)n(-c2cc(Br)ccc2C(=O)O)c1
InChIInChI=1S/C15H14BrNO4/c1-3-21-15(20)10-6-9(2)17(8-10)13-7-11(16)4-5-12(13)14(18)19/h4-8H,3H2,1-2H3,(H,18,19)
InChIKeyDAVXMZAIXDAPEM-UHFFFAOYSA-N
XLogP3.42
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-pyrrol-1-yl)benzoic acid
CID 728521
Methyl 6-Bromo-1H-Indole-3-Carboxylate
CID 11499811
Methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
Ethyl 1-methyl-1H-indole-3-carboxylate
CID 12277795
Methyl 5-bromo-1-methyl-1H-indole-3-carboxylate
CID 8027184
US10981917, Example 214
CID 135304295
5-Bromo-1-methyl-1H-indole-3-carboxylic acid
CID 11032413
2-bromo-5-(1H-pyrrol-1-yl)benzoic acid
CID 15500721
Methyl 6-bromoindolizine-2-carboxylate
CID 52180862
6-Bromoindolizine-2-carboxylic acid
CID 82388171
Methyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate
CID 44399620
Ethyl 1-benzyl-4-but-3-enyl-5-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate
CID 44399738

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-ethoxycarbonyl-2-methylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-bromo-2-(4-ethoxycarbonyl-2-methylpyrrol-1-yl)benzoic acid (CID 121362734) is 4-bromo-2-(4-ethoxycarbonyl-2-methylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(4-ethoxycarbonyl-2-methylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-bromo-2-(4-ethoxycarbonyl-2-methylpyrrol-1-yl)benzoic acid is CCOC(=O)c1cc(C)n(-c2cc(Br)ccc2C(=O)O)c1.
What is the InChIKey of 4-bromo-2-(4-ethoxycarbonyl-2-methylpyrrol-1-yl)benzoic acid?
The InChIKey is DAVXMZAIXDAPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-3-21-15(20)10-6-9(2)17(8-10)13-7-11(16)4-5-12(13)14(18)19/h4-8H,3H2,1-2H3,(H,18,19).
What are the key properties of 4-bromo-2-(4-ethoxycarbonyl-2-methylpyrrol-1-yl)benzoic acid?
4-bromo-2-(4-ethoxycarbonyl-2-methylpyrrol-1-yl)benzoic acid has a molecular weight of 352.18 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-ethoxycarbonyl-2-methylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 121362734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).