[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate

C24H23NO6 — CID 2482459

IUPAC[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)c(O)c1
InChIInChI=1S/C24H23NO6/c1-14-4-6-18(20(26)8-14)24(28)29-12-21(27)19-9-15(2)25(16(19)3)11-17-5-7-22-23(10-17)31-13-30-22/h4-10,26H,11-13H2,1-3H3
InChIKeyVZHNPGMTMCUWGE-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.94
Rot. Bonds6

About [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate (PubChem CID 2482459) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
PubChem CID2482459
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Name[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)c(O)c1
InChIInChI=1S/C24H23NO6/c1-14-4-6-18(20(26)8-14)24(28)29-12-21(27)19-9-15(2)25(16(19)3)11-17-5-7-22-23(10-17)31-13-30-22/h4-10,26H,11-13H2,1-3H3
InChIKeyVZHNPGMTMCUWGE-UHFFFAOYSA-N
XLogP3.94
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 166197271
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 4648605
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-fluorothiophene-2-carboxylate
CID 166384866
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 3962047
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4857643
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2103069
3-O-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2098165
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41259998
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41259999
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4782916
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 3545417

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate (CID 2482459) is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)c(O)c1.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The InChIKey is VZHNPGMTMCUWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6/c1-14-4-6-18(20(26)8-14)24(28)29-12-21(27)19-9-15(2)25(16(19)3)11-17-5-7-22-23(10-17)31-13-30-22/h4-10,26H,11-13H2,1-3H3.
What are the key properties of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate has a molecular weight of 421.45 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 2482459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).