1-[3-(2,4-difluorophenyl)phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

C21H22BF2NO4 — CID 178183332

IUPAC1-[3-(2,4-difluorophenyl)phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESCC1(C)C(=O)O[B-]2(c3cccc(-c4ccc(F)cc4F)c3)OC(=O)C(C)(C)[N+]21C
InChIInChI=1S/C21H22BF2NO4/c1-20(2)18(26)28-22(25(20,5)21(3,4)19(27)29-22)14-8-6-7-13(11-14)16-10-9-15(23)12-17(16)24/h6-12H,1-5H3
InChIKeyOOWKFIHJFZUUJR-UHFFFAOYSA-N
MW401.22 g/mol
LogP2.90
Rot. Bonds2

About 1-[3-(2,4-difluorophenyl)phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

1-[3-(2,4-difluorophenyl)phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (PubChem CID 178183332) has the molecular formula C21H22BF2NO4 and a molecular weight of 401.22 g/mol. Its IUPAC name is 1-[3-(2,4-difluorophenyl)phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.

Molecular Properties

Compound Name1-[3-(2,4-difluorophenyl)phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
PubChem CID178183332
Molecular FormulaC21H22BF2NO4
Molecular Weight401.22 g/mol
Exact Mass401.16
IUPAC Name1-[3-(2,4-difluorophenyl)phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESCC1(C)C(=O)O[B-]2(c3cccc(-c4ccc(F)cc4F)c3)OC(=O)C(C)(C)[N+]21C
InChIInChI=1S/C21H22BF2NO4/c1-20(2)18(26)28-22(25(20,5)21(3,4)19(27)29-22)14-8-6-7-13(11-14)16-10-9-15(23)12-17(16)24/h6-12H,1-5H3
InChIKeyOOWKFIHJFZUUJR-UHFFFAOYSA-N
XLogP2.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(2,4-difluorophenyl)phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-difluorophenyl)phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The IUPAC name of 1-[3-(2,4-difluorophenyl)phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (CID 178183332) is 1-[3-(2,4-difluorophenyl)phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.
What is the SMILES notation for 1-[3-(2,4-difluorophenyl)phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The canonical SMILES for 1-[3-(2,4-difluorophenyl)phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is CC1(C)C(=O)O[B-]2(c3cccc(-c4ccc(F)cc4F)c3)OC(=O)C(C)(C)[N+]21C.
What is the InChIKey of 1-[3-(2,4-difluorophenyl)phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The InChIKey is OOWKFIHJFZUUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BF2NO4/c1-20(2)18(26)28-22(25(20,5)21(3,4)19(27)29-22)14-8-6-7-13(11-14)16-10-9-15(23)12-17(16)24/h6-12H,1-5H3.
What are the key properties of 1-[3-(2,4-difluorophenyl)phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
1-[3-(2,4-difluorophenyl)phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione has a molecular weight of 401.22 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-difluorophenyl)phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is sourced from PubChem (CID 178183332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).