[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate

C21H19NO4 — CID 2628132

IUPAC[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(O)c2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H19NO4/c1-14-11-19(15(2)22(14)17-8-4-3-5-9-17)20(24)13-26-21(25)16-7-6-10-18(23)12-16/h3-12,23H,13H2,1-2H3
InChIKeyIYTCHGYRIRHPEA-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.84
Rot. Bonds5

About [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate (PubChem CID 2628132) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
PubChem CID2628132
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(O)c2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H19NO4/c1-14-11-19(15(2)22(14)17-8-4-3-5-9-17)20(24)13-26-21(25)16-7-6-10-18(23)12-16/h3-12,23H,13H2,1-2H3
InChIKeyIYTCHGYRIRHPEA-UHFFFAOYSA-N
XLogP3.84
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7890141
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528446
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 4802652
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1,3-dihydro-2-benzofuran-5-carboxylate
CID 71881431
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7261663
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7890265
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate
CID 2454735
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2452741
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 16523381
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 7866659
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 40623326
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528452

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate?
The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate (CID 2628132) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate is Cc1cc(C(=O)COC(=O)c2cccc(O)c2)c(C)n1-c1ccccc1.
What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate?
The InChIKey is IYTCHGYRIRHPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-14-11-19(15(2)22(14)17-8-4-3-5-9-17)20(24)13-26-21(25)16-7-6-10-18(23)12-16/h3-12,23H,13H2,1-2H3.
What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate?
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate has a molecular weight of 349.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate is sourced from PubChem (CID 2628132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).