[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate

C22H21NO5 — CID 7866659

IUPAC[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
SMILESCOc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc(O)cc3)c2C)cc1
InChIInChI=1S/C22H21NO5/c1-14-12-20(15(2)23(14)17-6-10-19(27-3)11-7-17)21(25)13-28-22(26)16-4-8-18(24)9-5-16/h4-12,24H,13H2,1-3H3
InChIKeyUTZQYUXVTVORFK-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.85
Rot. Bonds6

About [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate

[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate (PubChem CID 7866659) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
PubChem CID7866659
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
SMILESCOc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc(O)cc3)c2C)cc1
InChIInChI=1S/C22H21NO5/c1-14-12-20(15(2)23(14)17-6-10-19(27-3)11-7-17)21(25)13-28-22(26)16-4-8-18(24)9-5-16/h4-12,24H,13H2,1-3H3
InChIKeyUTZQYUXVTVORFK-UHFFFAOYSA-N
XLogP3.85
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2452741
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7594123
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528452
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2470136
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2626972
[2-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7890141
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone
CID 110656356
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 3495336
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate
CID 2454735
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 2628132
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2398695
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3949815

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
The IUPAC name of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate (CID 7866659) is [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate is COc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc(O)cc3)c2C)cc1.
What is the InChIKey of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
The InChIKey is UTZQYUXVTVORFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-14-12-20(15(2)23(14)17-6-10-19(27-3)11-7-17)21(25)13-28-22(26)16-4-8-18(24)9-5-16/h4-12,24H,13H2,1-3H3.
What are the key properties of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate has a molecular weight of 379.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate is sourced from PubChem (CID 7866659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).