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

C24H21ClFNO5 — CID 3385598

IUPAC[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2c(F)cccc2Cl)c(C)n1CC1COc2ccccc2O1
InChIInChI=1S/C24H21ClFNO5/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
InChIKeyMAADSYXKPQTSLQ-UHFFFAOYSA-N
MW457.89 g/mol
LogP4.78
Rot. Bonds6

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

[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate (PubChem CID 3385598) has the molecular formula C24H21ClFNO5 and a molecular weight of 457.89 g/mol. Its IUPAC name is [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate
PubChem CID3385598
Molecular FormulaC24H21ClFNO5
Molecular Weight457.89 g/mol
Exact Mass457.11
IUPAC Name[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2c(F)cccc2Cl)c(C)n1CC1COc2ccccc2O1
InChIInChI=1S/C24H21ClFNO5/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
InChIKeyMAADSYXKPQTSLQ-UHFFFAOYSA-N
XLogP4.78
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-chloro-6-fluorobenzoate?
The IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate (CID 3385598) is [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate is Cc1cc(C(=O)COC(=O)c2c(F)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-chloro-6-fluorobenzoate?
The InChIKey is MAADSYXKPQTSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO5/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-chloro-6-fluorobenzoate?
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 457.89 g/mol, XLogP of 4.78, 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-chloro-6-fluorobenzoate is sourced from PubChem (CID 3385598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).