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

C30H22F6O2 — CID 21026469

IUPAC[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(C)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C30H22F6O2/c1-19-3-7-21(8-4-19)27(37)22-9-15-25(16-10-22)38-26-17-13-24(14-18-26)28(29(31,32)33,30(34,35)36)23-11-5-20(2)6-12-23/h3-18H,1-2H3
InChIKeyGBXDEQZJDXCDFQ-UHFFFAOYSA-N
MW528.49 g/mol
LogP8.74
Rot. Bonds6

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

[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone (PubChem CID 21026469) has the molecular formula C30H22F6O2 and a molecular weight of 528.49 g/mol. Its IUPAC name is [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
PubChem CID21026469
Molecular FormulaC30H22F6O2
Molecular Weight528.49 g/mol
Exact Mass528.15
IUPAC Name[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(C)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C30H22F6O2/c1-19-3-7-21(8-4-19)27(37)22-9-15-25(16-10-22)38-26-17-13-24(14-18-26)28(29(31,32)33,30(34,35)36)23-11-5-20(2)6-12-23/h3-18H,1-2H3
InChIKeyGBXDEQZJDXCDFQ-UHFFFAOYSA-N
XLogP8.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone (CID 21026469) is [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)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-methylphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(C)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The InChIKey is GBXDEQZJDXCDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6O2/c1-19-3-7-21(8-4-19)27(37)22-9-15-25(16-10-22)38-26-17-13-24(14-18-26)28(29(31,32)33,30(34,35)36)23-11-5-20(2)6-12-23/h3-18H,1-2H3.
What are the key properties of [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone has a molecular weight of 528.49 g/mol, XLogP of 8.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 21026469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).