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

C23H21BrF2O2 — CID 23313888

IUPAC1-bromo-2-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
SMILESCC(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Br)c(F)c1
InChIInChI=1S/C23H21BrF2O2/c1-23(2,17-9-10-19(24)21(26)13-17)15-27-14-16-8-11-20(25)22(12-16)28-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3
InChIKeyDNMRTUPONNYGBQ-UHFFFAOYSA-N
MW447.32 g/mol
LogP7.01
Rot. Bonds7

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

1-bromo-2-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene (PubChem CID 23313888) has the molecular formula C23H21BrF2O2 and a molecular weight of 447.32 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
PubChem CID23313888
Molecular FormulaC23H21BrF2O2
Molecular Weight447.32 g/mol
Exact Mass446.07
IUPAC Name1-bromo-2-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
SMILESCC(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Br)c(F)c1
InChIInChI=1S/C23H21BrF2O2/c1-23(2,17-9-10-19(24)21(26)13-17)15-27-14-16-8-11-20(25)22(12-16)28-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3
InChIKeyDNMRTUPONNYGBQ-UHFFFAOYSA-N
XLogP7.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.32
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
The IUPAC name of 1-bromo-2-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene (CID 23313888) is 1-bromo-2-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene.
What is the SMILES notation for 1-bromo-2-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
The canonical SMILES for 1-bromo-2-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene is CC(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-bromo-2-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
The InChIKey is DNMRTUPONNYGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrF2O2/c1-23(2,17-9-10-19(24)21(26)13-17)15-27-14-16-8-11-20(25)22(12-16)28-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3.
What are the key properties of 1-bromo-2-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
1-bromo-2-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene has a molecular weight of 447.32 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene is sourced from PubChem (CID 23313888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).