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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Related Compounds

3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde
CID 156814719
3-(2-benzylphenyl)pyrrolidine-1-carbaldehyde
CID 12804798
3-[[5-(2-ethylphenyl)-2-methyl-1,3-dihydroisoindol-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280313
2,6-dimethylpyridine;3-[4-(2-ethylphenoxy)-2-formylphenyl]pyrrolidine-1-carbaldehyde;methanamine
CID 156814634
acetic acid;1-ethyl-2-phenylbenzene
CID 67681814
2-chloro-5-[2-(hydroxymethyl)phenyl]benzoic acid
CID 53225323
3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidine-1-carbaldehyde
CID 156814653
benzoic acid;1-ethyl-2-phenylbenzene
CID 66846233
2-[2-(2,3-diethylbenzoyl)phenyl]benzoic acid
CID 175134431
3-[2-[(1S)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
CID 158823432
4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid
CID 19890142
4-[4-(bromomethyl)-2-ethylphenyl]piperidine-1-carboxylic acid
CID 118628074

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).