[2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone

C24H17Cl3FNO3 — CID 22475100

IUPAC[2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc2c(cc1F)OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCCC1
InChIInChI=1S/C24H17Cl3FNO3/c25-15-5-3-14(4-6-15)24(18-8-7-16(26)11-19(18)27)31-21-12-17(20(28)13-22(21)32-24)23(30)29-9-1-2-10-29/h3-8,11-13H,1-2,9-10H2
InChIKeyNSEMFPPPPJYRQT-UHFFFAOYSA-N
MW492.76 g/mol
LogP6.69
Rot. Bonds3

About [2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone

[2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 22475100) has the molecular formula C24H17Cl3FNO3 and a molecular weight of 492.76 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID22475100
Molecular FormulaC24H17Cl3FNO3
Molecular Weight492.76 g/mol
Exact Mass491.03
IUPAC Name[2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc2c(cc1F)OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCCC1
InChIInChI=1S/C24H17Cl3FNO3/c25-15-5-3-14(4-6-15)24(18-8-7-16(26)11-19(18)27)31-21-12-17(20(28)13-22(21)32-24)23(30)29-9-1-2-10-29/h3-8,11-13H,1-2,9-10H2
InChIKeyNSEMFPPPPJYRQT-UHFFFAOYSA-N
XLogP6.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.76
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone (CID 22475100) is [2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone is O=C(c1cc2c(cc1F)OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCCC1.
What is the InChIKey of [2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NSEMFPPPPJYRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3FNO3/c25-15-5-3-14(4-6-15)24(18-8-7-16(26)11-19(18)27)31-21-12-17(20(28)13-22(21)32-24)23(30)29-9-1-2-10-29/h3-8,11-13H,1-2,9-10H2.
What are the key properties of [2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone?
[2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 492.76 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 22475100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).