3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid

C20H18BrNO2 — CID 1320266

IUPAC3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H18BrNO2/c1-14-2-4-15(5-3-14)19-12-10-18(11-13-20(23)24)22(19)17-8-6-16(21)7-9-17/h2-10,12H,11,13H2,1H3,(H,23,24)
InChIKeyANAHTYFHFCUMDX-UHFFFAOYSA-N
MW384.27 g/mol
LogP5.23
Rot. Bonds5

About 3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid

3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 1320266) has the molecular formula C20H18BrNO2 and a molecular weight of 384.27 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID1320266
Molecular FormulaC20H18BrNO2
Molecular Weight384.27 g/mol
Exact Mass383.05
IUPAC Name3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H18BrNO2/c1-14-2-4-15(5-3-14)19-12-10-18(11-13-20(23)24)22(19)17-8-6-16(21)7-9-17/h2-10,12H,11,13H2,1H3,(H,23,24)
InChIKeyANAHTYFHFCUMDX-UHFFFAOYSA-N
XLogP5.23
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.27
LogP ≤ 55.23
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-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (CID 1320266) is 3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is ANAHTYFHFCUMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO2/c1-14-2-4-15(5-3-14)19-12-10-18(11-13-20(23)24)22(19)17-8-6-16(21)7-9-17/h2-10,12H,11,13H2,1H3,(H,23,24).
What are the key properties of 3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 384.27 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1320266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).