1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenoxy)ethanone

C21H18ClNO4 — CID 2631969

IUPAC1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccccc2Cl)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H18ClNO4/c1-13-9-16(18(24)11-25-19-6-4-3-5-17(19)22)14(2)23(13)15-7-8-20-21(10-15)27-12-26-20/h3-10H,11-12H2,1-2H3
InChIKeyYNUJPJPQNXTOQT-UHFFFAOYSA-N
MW383.83 g/mol
LogP4.74
Rot. Bonds5

About 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenoxy)ethanone

1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenoxy)ethanone (PubChem CID 2631969) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenoxy)ethanone
PubChem CID2631969
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccccc2Cl)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H18ClNO4/c1-13-9-16(18(24)11-25-19-6-4-3-5-17(19)22)14(2)23(13)15-7-8-20-21(10-15)27-12-26-20/h3-10H,11-12H2,1-2H3
InChIKeyYNUJPJPQNXTOQT-UHFFFAOYSA-N
XLogP4.74
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenoxy)ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenoxy)ethanone (CID 2631969) is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenoxy)ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenoxy)ethanone is Cc1cc(C(=O)COc2ccccc2Cl)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenoxy)ethanone?
The InChIKey is YNUJPJPQNXTOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4/c1-13-9-16(18(24)11-25-19-6-4-3-5-17(19)22)14(2)23(13)15-7-8-20-21(10-15)27-12-26-20/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenoxy)ethanone?
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenoxy)ethanone has a molecular weight of 383.83 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenoxy)ethanone is sourced from PubChem (CID 2631969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).