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

C24H20ClF2NO5 — CID 3271618

IUPAC[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2cc(F)c(F)cc2Cl)c(C)n1CC1COc2ccccc2O1
InChIInChI=1S/C24H20ClF2NO5/c1-13-7-16(21(29)12-32-24(30)17-8-19(26)20(27)9-18(17)25)14(2)28(13)10-15-11-31-22-5-3-4-6-23(22)33-15/h3-9,15H,10-12H2,1-2H3
InChIKeyGWNAKJYDRKIWGZ-UHFFFAOYSA-N
MW475.88 g/mol
LogP4.92
Rot. Bonds6

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

[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 3271618) has the molecular formula C24H20ClF2NO5 and a molecular weight of 475.88 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-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID3271618
Molecular FormulaC24H20ClF2NO5
Molecular Weight475.88 g/mol
Exact Mass475.10
IUPAC Name[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2cc(F)c(F)cc2Cl)c(C)n1CC1COc2ccccc2O1
InChIInChI=1S/C24H20ClF2NO5/c1-13-7-16(21(29)12-32-24(30)17-8-19(26)20(27)9-18(17)25)14(2)28(13)10-15-11-31-22-5-3-4-6-23(22)33-15/h3-9,15H,10-12H2,1-2H3
InChIKeyGWNAKJYDRKIWGZ-UHFFFAOYSA-N
XLogP4.92
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.88
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-4,5-difluorobenzoate?
The IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 3271618) is [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
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-4,5-difluorobenzoate?
The canonical SMILES for [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is Cc1cc(C(=O)COC(=O)c2cc(F)c(F)cc2Cl)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-4,5-difluorobenzoate?
The InChIKey is GWNAKJYDRKIWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2NO5/c1-13-7-16(21(29)12-32-24(30)17-8-19(26)20(27)9-18(17)25)14(2)28(13)10-15-11-31-22-5-3-4-6-23(22)33-15/h3-9,15H,10-12H2,1-2H3.
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-4,5-difluorobenzoate?
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 475.88 g/mol, XLogP of 4.92, 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-4,5-difluorobenzoate is sourced from PubChem (CID 3271618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).