3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid

C21H20ClNO2 — CID 3936123

IUPAC3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C)cc(-n2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H20ClNO2/c1-14-11-15(2)13-19(12-14)23-18(8-10-21(24)25)7-9-20(23)16-3-5-17(22)6-4-16/h3-7,9,11-13H,8,10H2,1-2H3,(H,24,25)
InChIKeyHDPWVMZAUNUESV-UHFFFAOYSA-N
MW353.85 g/mol
LogP5.43
Rot. Bonds5

About 3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid

3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 3936123) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID3936123
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Name3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C)cc(-n2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H20ClNO2/c1-14-11-15(2)13-19(12-14)23-18(8-10-21(24)25)7-9-20(23)16-3-5-17(22)6-4-16/h3-7,9,11-13H,8,10H2,1-2H3,(H,24,25)
InChIKeyHDPWVMZAUNUESV-UHFFFAOYSA-N
XLogP5.43
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.43
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid (CID 3936123) is 3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid is Cc1cc(C)cc(-n2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is HDPWVMZAUNUESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2/c1-14-11-15(2)13-19(12-14)23-18(8-10-21(24)25)7-9-20(23)16-3-5-17(22)6-4-16/h3-7,9,11-13H,8,10H2,1-2H3,(H,24,25).
What are the key properties of 3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid?
3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 353.85 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 3936123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).