[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate

C25H25NO6 — CID 16506941

IUPAC[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate
SMILESCCOc1ccc(CC(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1
InChIInChI=1S/C25H25NO6/c1-4-29-20-8-5-18(6-9-20)12-25(28)30-14-22(27)21-11-16(2)26(17(21)3)19-7-10-23-24(13-19)32-15-31-23/h5-11,13H,4,12,14-15H2,1-3H3
InChIKeyJOQUMIJZZBQRKA-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.19
Rot. Bonds8

About [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate

[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate (PubChem CID 16506941) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate
PubChem CID16506941
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate
SMILESCCOc1ccc(CC(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1
InChIInChI=1S/C25H25NO6/c1-4-29-20-8-5-18(6-9-20)12-25(28)30-14-22(27)21-11-16(2)26(17(21)3)19-7-10-23-24(13-19)32-15-31-23/h5-11,13H,4,12,14-15H2,1-3H3
InChIKeyJOQUMIJZZBQRKA-UHFFFAOYSA-N
XLogP4.19
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-phenoxypropanoate
CID 7841514
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2498116
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2103595
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2103596
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2544163
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51518206
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 18229075
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 42979488
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 3962047
[2-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727203
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654320
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844764

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate (CID 16506941) is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate is CCOc1ccc(CC(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate?
The InChIKey is JOQUMIJZZBQRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6/c1-4-29-20-8-5-18(6-9-20)12-25(28)30-14-22(27)21-11-16(2)26(17(21)3)19-7-10-23-24(13-19)32-15-31-23/h5-11,13H,4,12,14-15H2,1-3H3.
What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate?
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate has a molecular weight of 435.48 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate is sourced from PubChem (CID 16506941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).