[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate

C22H21NO4 — CID 2479945

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(-c3ccc(O)cc3)cc2)c(C)n1C
InChIInChI=1S/C22H21NO4/c1-14-12-20(15(2)23(14)3)21(25)13-27-22(26)18-6-4-16(5-7-18)17-8-10-19(24)11-9-17/h4-12,24H,13H2,1-3H3
InChIKeyLWIPZSXGQSNHMO-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.05
Rot. Bonds5

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate (PubChem CID 2479945) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
PubChem CID2479945
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(-c3ccc(O)cc3)cc2)c(C)n1C
InChIInChI=1S/C22H21NO4/c1-14-12-20(15(2)23(14)3)21(25)13-27-22(26)18-6-4-16(5-7-18)17-8-10-19(24)11-9-17/h4-12,24H,13H2,1-3H3
InChIKeyLWIPZSXGQSNHMO-UHFFFAOYSA-N
XLogP4.05
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 30656762
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2452741
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-hydroxybenzoate
CID 2624699
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-amino-3-nitrobenzoate
CID 4240647
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 7866659
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-hydroxybenzoate
CID 7776976
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2648892
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 7777332
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate
CID 18076092
2-methoxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 43799554
ethyl 4-[[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]amino]benzoate
CID 110653957
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133589

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate (CID 2479945) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate is Cc1cc(C(=O)COC(=O)c2ccc(-c3ccc(O)cc3)cc2)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate?
The InChIKey is LWIPZSXGQSNHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-14-12-20(15(2)23(14)3)21(25)13-27-22(26)18-6-4-16(5-7-18)17-8-10-19(24)11-9-17/h4-12,24H,13H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate has a molecular weight of 363.41 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate is sourced from PubChem (CID 2479945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).