3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid

C20H15NO2 — CID 118078058

IUPAC3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESCc1ccc(C#Cc2cccc(C(=O)O)c2-n2cccc2)cc1
InChIInChI=1S/C20H15NO2/c1-15-7-9-16(10-8-15)11-12-17-5-4-6-18(20(22)23)19(17)21-13-2-3-14-21/h2-10,13-14H,1H3,(H,22,23)
InChIKeyXSRZELWQTVFGDP-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.88
Rot. Bonds2

About 3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid

3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid (PubChem CID 118078058) has the molecular formula C20H15NO2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid
PubChem CID118078058
Molecular FormulaC20H15NO2
Molecular Weight301.35 g/mol
Exact Mass301.11
IUPAC Name3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESCc1ccc(C#Cc2cccc(C(=O)O)c2-n2cccc2)cc1
InChIInChI=1S/C20H15NO2/c1-15-7-9-16(10-8-15)11-12-17-5-4-6-18(20(22)23)19(17)21-13-2-3-14-21/h2-10,13-14H,1H3,(H,22,23)
InChIKeyXSRZELWQTVFGDP-UHFFFAOYSA-N
XLogP3.88
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid?
The IUPAC name of 3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid (CID 118078058) is 3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid is Cc1ccc(C#Cc2cccc(C(=O)O)c2-n2cccc2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid?
The InChIKey is XSRZELWQTVFGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2/c1-15-7-9-16(10-8-15)11-12-17-5-4-6-18(20(22)23)19(17)21-13-2-3-14-21/h2-10,13-14H,1H3,(H,22,23).
What are the key properties of 3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid?
3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid has a molecular weight of 301.35 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 118078058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).