2-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

C19H18BF2NO5 — CID 153452974

IUPAC2-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2ccc(OCCc3ccc(F)cc3)cc2F)OC(=O)C1
InChIInChI=1S/C19H18BF2NO5/c1-23-11-18(24)27-20(28-19(25)12-23)16-7-6-15(10-17(16)22)26-9-8-13-2-4-14(21)5-3-13/h2-7,10H,8-9,11-12H2,1H3
InChIKeyXFDPOSYFTGBTBS-UHFFFAOYSA-N
MW389.16 g/mol
LogP1.31
Rot. Bonds5

About 2-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

2-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 153452974) has the molecular formula C19H18BF2NO5 and a molecular weight of 389.16 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID153452974
Molecular FormulaC19H18BF2NO5
Molecular Weight389.16 g/mol
Exact Mass389.12
IUPAC Name2-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2ccc(OCCc3ccc(F)cc3)cc2F)OC(=O)C1
InChIInChI=1S/C19H18BF2NO5/c1-23-11-18(24)27-20(28-19(25)12-23)16-7-6-15(10-17(16)22)26-9-8-13-2-4-14(21)5-3-13/h2-7,10H,8-9,11-12H2,1H3
InChIKeyXFDPOSYFTGBTBS-UHFFFAOYSA-N
XLogP1.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.16
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 153452974) is 2-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(c2ccc(OCCc3ccc(F)cc3)cc2F)OC(=O)C1.
What is the InChIKey of 2-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is XFDPOSYFTGBTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BF2NO5/c1-23-11-18(24)27-20(28-19(25)12-23)16-7-6-15(10-17(16)22)26-9-8-13-2-4-14(21)5-3-13/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 2-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 389.16 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 153452974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).