3-[3-[5-(3,4-dichlorophenyl)-2-methyl-3-phenylpyrrol-1-yl]phenyl]propanoic acid

C26H21Cl2NO2 — CID 24797739

IUPAC3-[3-[5-(3,4-dichlorophenyl)-2-methyl-3-phenylpyrrol-1-yl]phenyl]propanoic acid
SMILESCc1c(-c2ccccc2)cc(-c2ccc(Cl)c(Cl)c2)n1-c1cccc(CCC(=O)O)c1
InChIInChI=1S/C26H21Cl2NO2/c1-17-22(19-7-3-2-4-8-19)16-25(20-11-12-23(27)24(28)15-20)29(17)21-9-5-6-18(14-21)10-13-26(30)31/h2-9,11-12,14-16H,10,13H2,1H3,(H,30,31)
InChIKeyRNIVFNKMMIJFSB-UHFFFAOYSA-N
MW450.37 g/mol
LogP7.44
Rot. Bonds6

About 3-[3-[5-(3,4-dichlorophenyl)-2-methyl-3-phenylpyrrol-1-yl]phenyl]propanoic acid

3-[3-[5-(3,4-dichlorophenyl)-2-methyl-3-phenylpyrrol-1-yl]phenyl]propanoic acid (PubChem CID 24797739) has the molecular formula C26H21Cl2NO2 and a molecular weight of 450.37 g/mol. Its IUPAC name is 3-[3-[5-(3,4-dichlorophenyl)-2-methyl-3-phenylpyrrol-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[5-(3,4-dichlorophenyl)-2-methyl-3-phenylpyrrol-1-yl]phenyl]propanoic acid
PubChem CID24797739
Molecular FormulaC26H21Cl2NO2
Molecular Weight450.37 g/mol
Exact Mass449.09
IUPAC Name3-[3-[5-(3,4-dichlorophenyl)-2-methyl-3-phenylpyrrol-1-yl]phenyl]propanoic acid
SMILESCc1c(-c2ccccc2)cc(-c2ccc(Cl)c(Cl)c2)n1-c1cccc(CCC(=O)O)c1
InChIInChI=1S/C26H21Cl2NO2/c1-17-22(19-7-3-2-4-8-19)16-25(20-11-12-23(27)24(28)15-20)29(17)21-9-5-6-18(14-21)10-13-26(30)31/h2-9,11-12,14-16H,10,13H2,1H3,(H,30,31)
InChIKeyRNIVFNKMMIJFSB-UHFFFAOYSA-N
XLogP7.44
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3,5-diphenyl-2-propan-2-ylpyrrol-1-yl)phenyl]propanoic acid
CID 24797913
3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid
CID 24798001
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513031
4-[2-(3,4-dichlorophenyl)phenyl]-4-oxobutanoic acid
CID 54491823
3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid
CID 115054892
3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid
CID 82120152
3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid
CID 82195620
3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid
CID 82514139
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
3-[3-(2-hydroxy-5-methylphenyl)phenyl]propanoic acid
CID 68870156
3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid
CID 117367558

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(3,4-dichlorophenyl)-2-methyl-3-phenylpyrrol-1-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[5-(3,4-dichlorophenyl)-2-methyl-3-phenylpyrrol-1-yl]phenyl]propanoic acid (CID 24797739) is 3-[3-[5-(3,4-dichlorophenyl)-2-methyl-3-phenylpyrrol-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[5-(3,4-dichlorophenyl)-2-methyl-3-phenylpyrrol-1-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[5-(3,4-dichlorophenyl)-2-methyl-3-phenylpyrrol-1-yl]phenyl]propanoic acid is Cc1c(-c2ccccc2)cc(-c2ccc(Cl)c(Cl)c2)n1-c1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[5-(3,4-dichlorophenyl)-2-methyl-3-phenylpyrrol-1-yl]phenyl]propanoic acid?
The InChIKey is RNIVFNKMMIJFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2NO2/c1-17-22(19-7-3-2-4-8-19)16-25(20-11-12-23(27)24(28)15-20)29(17)21-9-5-6-18(14-21)10-13-26(30)31/h2-9,11-12,14-16H,10,13H2,1H3,(H,30,31).
What are the key properties of 3-[3-[5-(3,4-dichlorophenyl)-2-methyl-3-phenylpyrrol-1-yl]phenyl]propanoic acid?
3-[3-[5-(3,4-dichlorophenyl)-2-methyl-3-phenylpyrrol-1-yl]phenyl]propanoic acid has a molecular weight of 450.37 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(3,4-dichlorophenyl)-2-methyl-3-phenylpyrrol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 24797739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).