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

C23H23NO5 — CID 16523381

IUPAC[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c1OC
InChIInChI=1S/C23H23NO5/c1-15-13-19(16(2)24(15)17-9-6-5-7-10-17)20(25)14-29-23(26)18-11-8-12-21(27-3)22(18)28-4/h5-13H,14H2,1-4H3
InChIKeyXHVYBVSEGMUMDH-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.15
Rot. Bonds7

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

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate (PubChem CID 16523381) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
PubChem CID16523381
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c1OC
InChIInChI=1S/C23H23NO5/c1-15-13-19(16(2)24(15)17-9-6-5-7-10-17)20(25)14-29-23(26)18-11-8-12-21(27-3)22(18)28-4/h5-13H,14H2,1-4H3
InChIKeyXHVYBVSEGMUMDH-UHFFFAOYSA-N
XLogP4.15
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dimethoxyphenoxy)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656323
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294
[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891367
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7261663
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726178
2-(2,3-dimethoxyphenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110656344
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 2628132
[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] 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 4986147
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528446
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734951
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate
CID 2358791

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate (CID 16523381) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c1OC.
What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate?
The InChIKey is XHVYBVSEGMUMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-15-13-19(16(2)24(15)17-9-6-5-7-10-17)20(25)14-29-23(26)18-11-8-12-21(27-3)22(18)28-4/h5-13H,14H2,1-4H3.
What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate?
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate has a molecular weight of 393.44 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 16523381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).