2-[2-bromo-5-fluoro-4-(oxan-2-yloxymethyl)phenyl]-3,4,5-triethoxyoxane

C23H34BrFO6 — CID 118195900

IUPAC2-[2-bromo-5-fluoro-4-(oxan-2-yloxymethyl)phenyl]-3,4,5-triethoxyoxane
SMILESCCOC1COC(c2cc(F)c(COC3CCCCO3)cc2Br)C(OCC)C1OCC
InChIInChI=1S/C23H34BrFO6/c1-4-26-19-14-31-21(23(28-6-3)22(19)27-5-2)16-12-18(25)15(11-17(16)24)13-30-20-9-7-8-10-29-20/h11-12,19-23H,4-10,13-14H2,1-3H3
InChIKeyAVGNVLBUCSFOOG-UHFFFAOYSA-N
MW505.42 g/mol
LogP4.92
Rot. Bonds10

About 2-[2-bromo-5-fluoro-4-(oxan-2-yloxymethyl)phenyl]-3,4,5-triethoxyoxane

2-[2-bromo-5-fluoro-4-(oxan-2-yloxymethyl)phenyl]-3,4,5-triethoxyoxane (PubChem CID 118195900) has the molecular formula C23H34BrFO6 and a molecular weight of 505.42 g/mol. Its IUPAC name is 2-[2-bromo-5-fluoro-4-(oxan-2-yloxymethyl)phenyl]-3,4,5-triethoxyoxane.

Molecular Properties

Compound Name2-[2-bromo-5-fluoro-4-(oxan-2-yloxymethyl)phenyl]-3,4,5-triethoxyoxane
PubChem CID118195900
Molecular FormulaC23H34BrFO6
Molecular Weight505.42 g/mol
Exact Mass504.15
IUPAC Name2-[2-bromo-5-fluoro-4-(oxan-2-yloxymethyl)phenyl]-3,4,5-triethoxyoxane
SMILESCCOC1COC(c2cc(F)c(COC3CCCCO3)cc2Br)C(OCC)C1OCC
InChIInChI=1S/C23H34BrFO6/c1-4-26-19-14-31-21(23(28-6-3)22(19)27-5-2)16-12-18(25)15(11-17(16)24)13-30-20-9-7-8-10-29-20/h11-12,19-23H,4-10,13-14H2,1-3H3
InChIKeyAVGNVLBUCSFOOG-UHFFFAOYSA-N
XLogP4.92
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-fluoro-4-(oxan-2-yloxymethyl)phenyl]-3,4,5-triethoxyoxane?
The IUPAC name of 2-[2-bromo-5-fluoro-4-(oxan-2-yloxymethyl)phenyl]-3,4,5-triethoxyoxane (CID 118195900) is 2-[2-bromo-5-fluoro-4-(oxan-2-yloxymethyl)phenyl]-3,4,5-triethoxyoxane.
What is the SMILES notation for 2-[2-bromo-5-fluoro-4-(oxan-2-yloxymethyl)phenyl]-3,4,5-triethoxyoxane?
The canonical SMILES for 2-[2-bromo-5-fluoro-4-(oxan-2-yloxymethyl)phenyl]-3,4,5-triethoxyoxane is CCOC1COC(c2cc(F)c(COC3CCCCO3)cc2Br)C(OCC)C1OCC.
What is the InChIKey of 2-[2-bromo-5-fluoro-4-(oxan-2-yloxymethyl)phenyl]-3,4,5-triethoxyoxane?
The InChIKey is AVGNVLBUCSFOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BrFO6/c1-4-26-19-14-31-21(23(28-6-3)22(19)27-5-2)16-12-18(25)15(11-17(16)24)13-30-20-9-7-8-10-29-20/h11-12,19-23H,4-10,13-14H2,1-3H3.
What are the key properties of 2-[2-bromo-5-fluoro-4-(oxan-2-yloxymethyl)phenyl]-3,4,5-triethoxyoxane?
2-[2-bromo-5-fluoro-4-(oxan-2-yloxymethyl)phenyl]-3,4,5-triethoxyoxane has a molecular weight of 505.42 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-fluoro-4-(oxan-2-yloxymethyl)phenyl]-3,4,5-triethoxyoxane is sourced from PubChem (CID 118195900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).