5-(2-ethylphenyl)-2-(1-formylpyrrolidin-3-yl)benzoic acid

C20H21NO3 — CID 166683302

IUPAC5-(2-ethylphenyl)-2-(1-formylpyrrolidin-3-yl)benzoic acid
SMILESCCc1ccccc1-c1ccc(C2CCN(C=O)C2)c(C(=O)O)c1
InChIInChI=1S/C20H21NO3/c1-2-14-5-3-4-6-17(14)15-7-8-18(19(11-15)20(23)24)16-9-10-21(12-16)13-22/h3-8,11,13,16H,2,9-10,12H2,1H3,(H,23,24)
InChIKeyCLWGIPNEYRXQBH-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.56
Rot. Bonds5

About 5-(2-ethylphenyl)-2-(1-formylpyrrolidin-3-yl)benzoic acid

5-(2-ethylphenyl)-2-(1-formylpyrrolidin-3-yl)benzoic acid (PubChem CID 166683302) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 5-(2-ethylphenyl)-2-(1-formylpyrrolidin-3-yl)benzoic acid.

Molecular Properties

Compound Name5-(2-ethylphenyl)-2-(1-formylpyrrolidin-3-yl)benzoic acid
PubChem CID166683302
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name5-(2-ethylphenyl)-2-(1-formylpyrrolidin-3-yl)benzoic acid
SMILESCCc1ccccc1-c1ccc(C2CCN(C=O)C2)c(C(=O)O)c1
InChIInChI=1S/C20H21NO3/c1-2-14-5-3-4-6-17(14)15-7-8-18(19(11-15)20(23)24)16-9-10-21(12-16)13-22/h3-8,11,13,16H,2,9-10,12H2,1H3,(H,23,24)
InChIKeyCLWGIPNEYRXQBH-UHFFFAOYSA-N
XLogP3.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylphenyl)-2-(1-formylpyrrolidin-3-yl)benzoic acid?
The IUPAC name of 5-(2-ethylphenyl)-2-(1-formylpyrrolidin-3-yl)benzoic acid (CID 166683302) is 5-(2-ethylphenyl)-2-(1-formylpyrrolidin-3-yl)benzoic acid.
What is the SMILES notation for 5-(2-ethylphenyl)-2-(1-formylpyrrolidin-3-yl)benzoic acid?
The canonical SMILES for 5-(2-ethylphenyl)-2-(1-formylpyrrolidin-3-yl)benzoic acid is CCc1ccccc1-c1ccc(C2CCN(C=O)C2)c(C(=O)O)c1.
What is the InChIKey of 5-(2-ethylphenyl)-2-(1-formylpyrrolidin-3-yl)benzoic acid?
The InChIKey is CLWGIPNEYRXQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-14-5-3-4-6-17(14)15-7-8-18(19(11-15)20(23)24)16-9-10-21(12-16)13-22/h3-8,11,13,16H,2,9-10,12H2,1H3,(H,23,24).
What are the key properties of 5-(2-ethylphenyl)-2-(1-formylpyrrolidin-3-yl)benzoic acid?
5-(2-ethylphenyl)-2-(1-formylpyrrolidin-3-yl)benzoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylphenyl)-2-(1-formylpyrrolidin-3-yl)benzoic acid is sourced from PubChem (CID 166683302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).