(4-phenylmethoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]methanone

C27H15F7O3 — CID 10864258

IUPAC(4-phenylmethoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]methanone
SMILESO=C(c1ccc(OCc2ccccc2)cc1)c1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C27H15F7O3/c28-21-20(27(32,33)34)22(29)24(31)26(23(21)30)37-19-12-8-17(9-13-19)25(35)16-6-10-18(11-7-16)36-14-15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyRHULWCUKBVCKCD-UHFFFAOYSA-N
MW520.40 g/mol
LogP7.86
Rot. Bonds7

About (4-phenylmethoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]methanone

(4-phenylmethoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]methanone (PubChem CID 10864258) has the molecular formula C27H15F7O3 and a molecular weight of 520.40 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]methanone.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]methanone
PubChem CID10864258
Molecular FormulaC27H15F7O3
Molecular Weight520.40 g/mol
Exact Mass520.09
IUPAC Name(4-phenylmethoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]methanone
SMILESO=C(c1ccc(OCc2ccccc2)cc1)c1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C27H15F7O3/c28-21-20(27(32,33)34)22(29)24(31)26(23(21)30)37-19-12-8-17(9-13-19)25(35)16-6-10-18(11-7-16)36-14-15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyRHULWCUKBVCKCD-UHFFFAOYSA-N
XLogP7.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.40
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]methanone?
The IUPAC name of (4-phenylmethoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]methanone (CID 10864258) is (4-phenylmethoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]methanone.
What is the SMILES notation for (4-phenylmethoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]methanone?
The canonical SMILES for (4-phenylmethoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]methanone is O=C(c1ccc(OCc2ccccc2)cc1)c1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1.
What is the InChIKey of (4-phenylmethoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]methanone?
The InChIKey is RHULWCUKBVCKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F7O3/c28-21-20(27(32,33)34)22(29)24(31)26(23(21)30)37-19-12-8-17(9-13-19)25(35)16-6-10-18(11-7-16)36-14-15-4-2-1-3-5-15/h1-13H,14H2.
What are the key properties of (4-phenylmethoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]methanone?
(4-phenylmethoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]methanone has a molecular weight of 520.40 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl)-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenyl]methanone is sourced from PubChem (CID 10864258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).