[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate

C22H17ClFNO5 — CID 4802252

IUPAC[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2c(F)cccc2Cl)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17ClFNO5/c1-12-8-15(13(2)25(12)14-6-7-19-20(9-14)30-11-29-19)18(26)10-28-22(27)21-16(23)4-3-5-17(21)24/h3-9H,10-11H2,1-2H3
InChIKeyHJZBGHQNZIJKMV-UHFFFAOYSA-N
MW429.83 g/mol
LogP4.66
Rot. Bonds5

About [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate

[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate (PubChem CID 4802252) has the molecular formula C22H17ClFNO5 and a molecular weight of 429.83 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate
PubChem CID4802252
Molecular FormulaC22H17ClFNO5
Molecular Weight429.83 g/mol
Exact Mass429.08
IUPAC Name[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2c(F)cccc2Cl)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17ClFNO5/c1-12-8-15(13(2)25(12)14-6-7-19-20(9-14)30-11-29-19)18(26)10-28-22(27)21-16(23)4-3-5-17(21)24/h3-9H,10-11H2,1-2H3
InChIKeyHJZBGHQNZIJKMV-UHFFFAOYSA-N
XLogP4.66
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate (CID 4802252) is [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate is Cc1cc(C(=O)COC(=O)c2c(F)cccc2Cl)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is HJZBGHQNZIJKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO5/c1-12-8-15(13(2)25(12)14-6-7-19-20(9-14)30-11-29-19)18(26)10-28-22(27)21-16(23)4-3-5-17(21)24/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 429.83 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 4802252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).