3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid

C22H22BrNO3 — CID 11224723

IUPAC3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Br)ccc2OCC(C)C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C22H22BrNO3/c1-14(2)13-27-21-10-8-17(23)12-19(21)20-9-7-15(3)24(20)18-6-4-5-16(11-18)22(25)26/h4-12,14H,13H2,1-3H3,(H,25,26)
InChIKeyPLVUSCXXUJXDAH-UHFFFAOYSA-N
MW428.33 g/mol
LogP5.95
Rot. Bonds6

About 3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid

3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid (PubChem CID 11224723) has the molecular formula C22H22BrNO3 and a molecular weight of 428.33 g/mol. Its IUPAC name is 3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
PubChem CID11224723
Molecular FormulaC22H22BrNO3
Molecular Weight428.33 g/mol
Exact Mass427.08
IUPAC Name3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Br)ccc2OCC(C)C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C22H22BrNO3/c1-14(2)13-27-21-10-8-17(23)12-19(21)20-9-7-15(3)24(20)18-6-4-5-16(11-18)22(25)26/h4-12,14H,13H2,1-3H3,(H,25,26)
InChIKeyPLVUSCXXUJXDAH-UHFFFAOYSA-N
XLogP5.95
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 159289569
3-[2-[5-bromo-2-(6H-[1,2]oxazolo[4,5-c]pyridin-5-ylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 90829876
ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58838267
ethyl 3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854330
ethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854461
ethane;3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 142835437
ethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854454
3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide
CID 23583060
ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854445
3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 58854435
3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 10255541
5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854198

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid (CID 11224723) is 3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid is Cc1ccc(-c2cc(Br)ccc2OCC(C)C)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The InChIKey is PLVUSCXXUJXDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO3/c1-14(2)13-27-21-10-8-17(23)12-19(21)20-9-7-15(3)24(20)18-6-4-5-16(11-18)22(25)26/h4-12,14H,13H2,1-3H3,(H,25,26).
What are the key properties of 3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid?
3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid has a molecular weight of 428.33 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 11224723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).