2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-1-methylbenzene

C24H24ClFO2 — CID 23313913

IUPAC2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-1-methylbenzene
SMILESCc1ccc(C(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)cc1Cl
InChIInChI=1S/C24H24ClFO2/c1-17-9-11-19(14-21(17)25)24(2,3)16-27-15-18-10-12-22(26)23(13-18)28-20-7-5-4-6-8-20/h4-14H,15-16H2,1-3H3
InChIKeyJTHOIKXBZHJNNP-UHFFFAOYSA-N
MW398.91 g/mol
LogP7.07
Rot. Bonds7

About 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-1-methylbenzene

2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-1-methylbenzene (PubChem CID 23313913) has the molecular formula C24H24ClFO2 and a molecular weight of 398.91 g/mol. Its IUPAC name is 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-1-methylbenzene.

Molecular Properties

Compound Name2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-1-methylbenzene
PubChem CID23313913
Molecular FormulaC24H24ClFO2
Molecular Weight398.91 g/mol
Exact Mass398.14
IUPAC Name2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-1-methylbenzene
SMILESCc1ccc(C(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)cc1Cl
InChIInChI=1S/C24H24ClFO2/c1-17-9-11-19(14-21(17)25)24(2,3)16-27-15-18-10-12-22(26)23(13-18)28-20-7-5-4-6-8-20/h4-14H,15-16H2,1-3H3
InChIKeyJTHOIKXBZHJNNP-UHFFFAOYSA-N
XLogP7.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.91
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-1-methylbenzene?
The IUPAC name of 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-1-methylbenzene (CID 23313913) is 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-1-methylbenzene.
What is the SMILES notation for 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-1-methylbenzene?
The canonical SMILES for 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-1-methylbenzene is Cc1ccc(C(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-1-methylbenzene?
The InChIKey is JTHOIKXBZHJNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFO2/c1-17-9-11-19(14-21(17)25)24(2,3)16-27-15-18-10-12-22(26)23(13-18)28-20-7-5-4-6-8-20/h4-14H,15-16H2,1-3H3.
What are the key properties of 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-1-methylbenzene?
2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-1-methylbenzene has a molecular weight of 398.91 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-1-methylbenzene is sourced from PubChem (CID 23313913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).