1-bromo-2-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene

C25H26BrFO3 — CID 23313908

IUPAC1-bromo-2-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
SMILESCCOc1cc(C(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)ccc1Br
InChIInChI=1S/C25H26BrFO3/c1-4-29-23-15-19(11-12-21(23)26)25(2,3)17-28-16-18-10-13-22(27)24(14-18)30-20-8-6-5-7-9-20/h5-15H,4,16-17H2,1-3H3
InChIKeyUSVXYGLEOKCWIM-UHFFFAOYSA-N
MW473.38 g/mol
LogP7.27
Rot. Bonds9

About 1-bromo-2-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene

1-bromo-2-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene (PubChem CID 23313908) has the molecular formula C25H26BrFO3 and a molecular weight of 473.38 g/mol. Its IUPAC name is 1-bromo-2-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-2-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
PubChem CID23313908
Molecular FormulaC25H26BrFO3
Molecular Weight473.38 g/mol
Exact Mass472.10
IUPAC Name1-bromo-2-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
SMILESCCOc1cc(C(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)ccc1Br
InChIInChI=1S/C25H26BrFO3/c1-4-29-23-15-19(11-12-21(23)26)25(2,3)17-28-16-18-10-13-22(27)24(14-18)30-20-8-6-5-7-9-20/h5-15H,4,16-17H2,1-3H3
InChIKeyUSVXYGLEOKCWIM-UHFFFAOYSA-N
XLogP7.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.38
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
The IUPAC name of 1-bromo-2-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene (CID 23313908) is 1-bromo-2-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene.
What is the SMILES notation for 1-bromo-2-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
The canonical SMILES for 1-bromo-2-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene is CCOc1cc(C(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)ccc1Br.
What is the InChIKey of 1-bromo-2-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
The InChIKey is USVXYGLEOKCWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFO3/c1-4-29-23-15-19(11-12-21(23)26)25(2,3)17-28-16-18-10-13-22(27)24(14-18)30-20-8-6-5-7-9-20/h5-15H,4,16-17H2,1-3H3.
What are the key properties of 1-bromo-2-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
1-bromo-2-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene has a molecular weight of 473.38 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene is sourced from PubChem (CID 23313908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).