[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate

C24H21Cl2NO5 — CID 3978162

IUPAC[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2c(Cl)cccc2Cl)c(C)n1CC1COc2ccccc2O1
InChIInChI=1S/C24H21Cl2NO5/c1-14-10-17(20(28)13-31-24(29)23-18(25)6-5-7-19(23)26)15(2)27(14)11-16-12-30-21-8-3-4-9-22(21)32-16/h3-10,16H,11-13H2,1-2H3
InChIKeyBVFRWBUAIONIKG-UHFFFAOYSA-N
MW474.34 g/mol
LogP5.29
Rot. Bonds6

About [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate

[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate (PubChem CID 3978162) has the molecular formula C24H21Cl2NO5 and a molecular weight of 474.34 g/mol. Its IUPAC name is [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate
PubChem CID3978162
Molecular FormulaC24H21Cl2NO5
Molecular Weight474.34 g/mol
Exact Mass473.08
IUPAC Name[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2c(Cl)cccc2Cl)c(C)n1CC1COc2ccccc2O1
InChIInChI=1S/C24H21Cl2NO5/c1-14-10-17(20(28)13-31-24(29)23-18(25)6-5-7-19(23)26)15(2)27(14)11-16-12-30-21-8-3-4-9-22(21)32-16/h3-10,16H,11-13H2,1-2H3
InChIKeyBVFRWBUAIONIKG-UHFFFAOYSA-N
XLogP5.29
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.34
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 4242074
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2100454
[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2099324
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 46822990
[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 2626194
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 18271732
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3925418
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2102276
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-difluorobenzoate
CID 4031784
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 3664752
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 3993921
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
CID 2103507

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate?
The IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate (CID 3978162) is [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate?
The canonical SMILES for [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate is Cc1cc(C(=O)COC(=O)c2c(Cl)cccc2Cl)c(C)n1CC1COc2ccccc2O1.
What is the InChIKey of [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate?
The InChIKey is BVFRWBUAIONIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2NO5/c1-14-10-17(20(28)13-31-24(29)23-18(25)6-5-7-19(23)26)15(2)27(14)11-16-12-30-21-8-3-4-9-22(21)32-16/h3-10,16H,11-13H2,1-2H3.
What are the key properties of [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate?
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate has a molecular weight of 474.34 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 3978162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).