[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone

C30H22F6O3 — CID 18714642

IUPAC[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
SMILESCOc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C30H22F6O3/c1-19-3-5-20(6-4-19)27(37)21-7-13-25(14-8-21)39-26-17-11-23(12-18-26)28(29(31,32)33,30(34,35)36)22-9-15-24(38-2)16-10-22/h3-18H,1-2H3
InChIKeyFJRRPTZCHNOAHN-UHFFFAOYSA-N
MW544.49 g/mol
LogP8.44
Rot. Bonds7

About [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone

[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone (PubChem CID 18714642) has the molecular formula C30H22F6O3 and a molecular weight of 544.49 g/mol. Its IUPAC name is [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
PubChem CID18714642
Molecular FormulaC30H22F6O3
Molecular Weight544.49 g/mol
Exact Mass544.15
IUPAC Name[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
SMILESCOc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C30H22F6O3/c1-19-3-5-20(6-4-19)27(37)21-7-13-25(14-8-21)39-26-17-11-23(12-18-26)28(29(31,32)33,30(34,35)36)22-9-15-24(38-2)16-10-22/h3-18H,1-2H3
InChIKeyFJRRPTZCHNOAHN-UHFFFAOYSA-N
XLogP8.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.49
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone (CID 18714642) is [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone is COc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The InChIKey is FJRRPTZCHNOAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6O3/c1-19-3-5-20(6-4-19)27(37)21-7-13-25(14-8-21)39-26-17-11-23(12-18-26)28(29(31,32)33,30(34,35)36)22-9-15-24(38-2)16-10-22/h3-18H,1-2H3.
What are the key properties of [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone has a molecular weight of 544.49 g/mol, XLogP of 8.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 18714642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).