2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C17H18ClNO3 — CID 3682004

IUPAC2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1CC1COc2ccccc2O1
InChIInChI=1S/C17H18ClNO3/c1-11-7-14(15(20)8-18)12(2)19(11)9-13-10-21-16-5-3-4-6-17(16)22-13/h3-7,13H,8-10H2,1-2H3
InChIKeyGSFHOSYSNDVKNB-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.37
Rot. Bonds4

About 2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 3682004) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID3682004
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1CC1COc2ccccc2O1
InChIInChI=1S/C17H18ClNO3/c1-11-7-14(15(20)8-18)12(2)19(11)9-13-10-21-16-5-3-4-6-17(16)22-13/h3-7,13H,8-10H2,1-2H3
InChIKeyGSFHOSYSNDVKNB-UHFFFAOYSA-N
XLogP3.37
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 3682004) is 2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1CC1COc2ccccc2O1.
What is the InChIKey of 2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is GSFHOSYSNDVKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-11-7-14(15(20)8-18)12(2)19(11)9-13-10-21-16-5-3-4-6-17(16)22-13/h3-7,13H,8-10H2,1-2H3.
What are the key properties of 2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 319.79 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 3682004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).