[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate

C21H22ClNO6 — CID 42925881

IUPAC[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)Cc2cc(Cl)c3c(c2)OCCO3)c1C
InChIInChI=1S/C21H22ClNO6/c1-10-18(12(3)24)11(2)23-19(10)20(26)13(4)29-17(25)9-14-7-15(22)21-16(8-14)27-5-6-28-21/h7-8,13,23H,5-6,9H2,1-4H3
InChIKeyFWYOEKUMNYBYAA-UHFFFAOYSA-N
MW419.86 g/mol
LogP3.62
Rot. Bonds6

About [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate

[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate (PubChem CID 42925881) has the molecular formula C21H22ClNO6 and a molecular weight of 419.86 g/mol. Its IUPAC name is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate.

Molecular Properties

Compound Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
PubChem CID42925881
Molecular FormulaC21H22ClNO6
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)Cc2cc(Cl)c3c(c2)OCCO3)c1C
InChIInChI=1S/C21H22ClNO6/c1-10-18(12(3)24)11(2)23-19(10)20(26)13(4)29-17(25)9-14-7-15(22)21-16(8-14)27-5-6-28-21/h7-8,13,23H,5-6,9H2,1-4H3
InChIKeyFWYOEKUMNYBYAA-UHFFFAOYSA-N
XLogP3.62
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
The IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate (CID 42925881) is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate.
What is the SMILES notation for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
The canonical SMILES for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate is CC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)Cc2cc(Cl)c3c(c2)OCCO3)c1C.
What is the InChIKey of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
The InChIKey is FWYOEKUMNYBYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO6/c1-10-18(12(3)24)11(2)23-19(10)20(26)13(4)29-17(25)9-14-7-15(22)21-16(8-14)27-5-6-28-21/h7-8,13,23H,5-6,9H2,1-4H3.
What are the key properties of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate has a molecular weight of 419.86 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate is sourced from PubChem (CID 42925881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).