3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid

C30H31NO2 — CID 24798001

IUPAC3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid
SMILESCC(C)(C)Cc1c(-c2ccccc2)cc(-c2ccccc2)n1-c1cccc(CCC(=O)O)c1
InChIInChI=1S/C30H31NO2/c1-30(2,3)21-28-26(23-12-6-4-7-13-23)20-27(24-14-8-5-9-15-24)31(28)25-16-10-11-22(19-25)17-18-29(32)33/h4-16,19-20H,17-18,21H2,1-3H3,(H,32,33)
InChIKeyGVHWGKPZGSDBED-UHFFFAOYSA-N
MW437.58 g/mol
LogP7.42
Rot. Bonds7

About 3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid

3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid (PubChem CID 24798001) has the molecular formula C30H31NO2 and a molecular weight of 437.58 g/mol. Its IUPAC name is 3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid
PubChem CID24798001
Molecular FormulaC30H31NO2
Molecular Weight437.58 g/mol
Exact Mass437.24
IUPAC Name3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid
SMILESCC(C)(C)Cc1c(-c2ccccc2)cc(-c2ccccc2)n1-c1cccc(CCC(=O)O)c1
InChIInChI=1S/C30H31NO2/c1-30(2,3)21-28-26(23-12-6-4-7-13-23)20-27(24-14-8-5-9-15-24)31(28)25-16-10-11-22(19-25)17-18-29(32)33/h4-16,19-20H,17-18,21H2,1-3H3,(H,32,33)
InChIKeyGVHWGKPZGSDBED-UHFFFAOYSA-N
XLogP7.42
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 57.42
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-[5-(3,4-dichlorophenyl)-2-methyl-3-phenylpyrrol-1-yl]phenyl]propanoic acid
CID 24797739
4-[4-[5-cyclohexyl-2-(2,2-dimethylpropyl)-3-phenylpyrrol-1-yl]phenyl]butanoic acid
CID 143433071
4-[3-(5-tert-butyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]but-1-en-2-ol;ethane
CID 143552960
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid
CID 117367558
3-[2-but-3-enyl-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid
CID 143433130
3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513031
4-[2-ethyl-1-(4-hydroxyphenyl)-5-phenylpyrrol-3-yl]phenol
CID 11132007
3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid
CID 82120152
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484
lanthanum;3-phenylpropanoic acid
CID 174887955

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid (CID 24798001) is 3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid is CC(C)(C)Cc1c(-c2ccccc2)cc(-c2ccccc2)n1-c1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid?
The InChIKey is GVHWGKPZGSDBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO2/c1-30(2,3)21-28-26(23-12-6-4-7-13-23)20-27(24-14-8-5-9-15-24)31(28)25-16-10-11-22(19-25)17-18-29(32)33/h4-16,19-20H,17-18,21H2,1-3H3,(H,32,33).
What are the key properties of 3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid?
3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid has a molecular weight of 437.58 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,2-dimethylpropyl)-3,5-diphenylpyrrol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 24798001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).