2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid

C26H28N2O4 — CID 144620713

IUPAC2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid
SMILESCCc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccccc3O)C2)ccc1C(=O)O
InChIInChI=1S/C26H28N2O4/c1-3-20-12-10-17(2)28(20)23-15-18(11-13-22(23)26(31)32)25(30)27-14-6-7-19(16-27)21-8-4-5-9-24(21)29/h4-5,8-13,15,19,29H,3,6-7,14,16H2,1-2H3,(H,31,32)
InChIKeyOJFKZBKCNHESAE-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.77
Rot. Bonds5

About 2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid

2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid (PubChem CID 144620713) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid
PubChem CID144620713
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid
SMILESCCc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccccc3O)C2)ccc1C(=O)O
InChIInChI=1S/C26H28N2O4/c1-3-20-12-10-17(2)28(20)23-15-18(11-13-22(23)26(31)32)25(30)27-14-6-7-19(16-27)21-8-4-5-9-24(21)29/h4-5,8-13,15,19,29H,3,6-7,14,16H2,1-2H3,(H,31,32)
InChIKeyOJFKZBKCNHESAE-UHFFFAOYSA-N
XLogP4.77
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154739
2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid
CID 90154939
2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide
CID 118443974
2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
CID 56890268
2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid
CID 118443962
2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide
CID 90154644
6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 70723396
(3-hydroxy-4-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43589508
(4-hydroxy-3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 103951613
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
(3-methyl-4-propan-2-yloxyphenyl)-(3-phenylpiperidin-1-yl)methanone
CID 138473776
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid (CID 144620713) is 2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid is CCc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccccc3O)C2)ccc1C(=O)O.
What is the InChIKey of 2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid?
The InChIKey is OJFKZBKCNHESAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-3-20-12-10-17(2)28(20)23-15-18(11-13-22(23)26(31)32)25(30)27-14-6-7-19(16-27)21-8-4-5-9-24(21)29/h4-5,8-13,15,19,29H,3,6-7,14,16H2,1-2H3,(H,31,32).
What are the key properties of 2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid?
2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid has a molecular weight of 432.52 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 144620713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).