4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid

C15H16BrNO4 — CID 114603565

IUPAC4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid
SMILESCCOc1ccc(-n2cc(Br)cc2C(=O)O)cc1OCC
InChIInChI=1S/C15H16BrNO4/c1-3-20-13-6-5-11(8-14(13)21-4-2)17-9-10(16)7-12(17)15(18)19/h5-9H,3-4H2,1-2H3,(H,18,19)
InChIKeyNPIJVZCNWLZXAN-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.74
Rot. Bonds6

About 4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid

4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid (PubChem CID 114603565) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid
PubChem CID114603565
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid
SMILESCCOc1ccc(-n2cc(Br)cc2C(=O)O)cc1OCC
InChIInChI=1S/C15H16BrNO4/c1-3-20-13-6-5-11(8-14(13)21-4-2)17-9-10(16)7-12(17)15(18)19/h5-9H,3-4H2,1-2H3,(H,18,19)
InChIKeyNPIJVZCNWLZXAN-UHFFFAOYSA-N
XLogP3.74
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid
CID 114604589
4-bromo-1-[3-(methoxymethyl)phenyl]pyrrole-2-carboxylic acid
CID 114604431
1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606378
1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole
CID 43394734
1-(3-bromophenyl)-5-methoxy-4-oxopyridine-2-carboxylic acid
CID 114201468
bis(3,4-diethoxyphenyl)methanone
CID 135325793
4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid
CID 114604478
4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid
CID 114604406
4-bromo-1-(2,6-dichlorophenyl)pyrrole-2-carboxylic acid
CID 66854327
5-cyclopropyl-1-(3,4-diethoxyphenyl)triazole-4-carboxylic acid
CID 94940288
3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992717
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid (CID 114603565) is 4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid is CCOc1ccc(-n2cc(Br)cc2C(=O)O)cc1OCC.
What is the InChIKey of 4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid?
The InChIKey is NPIJVZCNWLZXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-3-20-13-6-5-11(8-14(13)21-4-2)17-9-10(16)7-12(17)15(18)19/h5-9H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid?
4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid has a molecular weight of 354.20 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114603565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).