1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene

C23H21Cl2FO2 — CID 3068492

IUPAC1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
SMILESCC(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H21Cl2FO2/c1-23(2,17-11-18(24)13-19(25)12-17)15-27-14-16-8-9-21(26)22(10-16)28-20-6-4-3-5-7-20/h3-13H,14-15H2,1-2H3
InChIKeyOFGHWCFOBHLWNO-UHFFFAOYSA-N
MW419.32 g/mol
LogP7.42
Rot. Bonds7

About 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene

1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene (PubChem CID 3068492) has the molecular formula C23H21Cl2FO2 and a molecular weight of 419.32 g/mol. Its IUPAC name is 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene.

Molecular Properties

Compound Name1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
PubChem CID3068492
Molecular FormulaC23H21Cl2FO2
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
SMILESCC(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H21Cl2FO2/c1-23(2,17-11-18(24)13-19(25)12-17)15-27-14-16-8-9-21(26)22(10-16)28-20-6-4-3-5-7-20/h3-13H,14-15H2,1-2H3
InChIKeyOFGHWCFOBHLWNO-UHFFFAOYSA-N
XLogP7.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
The IUPAC name of 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene (CID 3068492) is 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene.
What is the SMILES notation for 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
The canonical SMILES for 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene is CC(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
The InChIKey is OFGHWCFOBHLWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FO2/c1-23(2,17-11-18(24)13-19(25)12-17)15-27-14-16-8-9-21(26)22(10-16)28-20-6-4-3-5-7-20/h3-13H,14-15H2,1-2H3.
What are the key properties of 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene has a molecular weight of 419.32 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene is sourced from PubChem (CID 3068492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).