[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzoate

C29H18F6O4 — CID 3644621

IUPAC[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzoate
SMILESO=C(Oc1ccc(C(c2ccc(OC(=O)c3ccccc3)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C29H18F6O4/c30-28(31,32)27(29(33,34)35,21-11-15-23(16-12-21)38-25(36)19-7-3-1-4-8-19)22-13-17-24(18-14-22)39-26(37)20-9-5-2-6-10-20/h1-18H
InChIKeyYJPGUPOLBXHEJZ-UHFFFAOYSA-N
MW544.45 g/mol
LogP7.54
Rot. Bonds6

About [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzoate

[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzoate (PubChem CID 3644621) has the molecular formula C29H18F6O4 and a molecular weight of 544.45 g/mol. Its IUPAC name is [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzoate
PubChem CID3644621
Molecular FormulaC29H18F6O4
Molecular Weight544.45 g/mol
Exact Mass544.11
IUPAC Name[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzoate
SMILESO=C(Oc1ccc(C(c2ccc(OC(=O)c3ccccc3)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C29H18F6O4/c30-28(31,32)27(29(33,34)35,21-11-15-23(16-12-21)38-25(36)19-7-3-1-4-8-19)22-13-17-24(18-14-22)39-26(37)20-9-5-2-6-10-20/h1-18H
InChIKeyYJPGUPOLBXHEJZ-UHFFFAOYSA-N
XLogP7.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzoate?
The IUPAC name of [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzoate (CID 3644621) is [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzoate.
What is the SMILES notation for [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzoate?
The canonical SMILES for [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzoate is O=C(Oc1ccc(C(c2ccc(OC(=O)c3ccccc3)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzoate?
The InChIKey is YJPGUPOLBXHEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F6O4/c30-28(31,32)27(29(33,34)35,21-11-15-23(16-12-21)38-25(36)19-7-3-1-4-8-19)22-13-17-24(18-14-22)39-26(37)20-9-5-2-6-10-20/h1-18H.
What are the key properties of [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzoate?
[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzoate has a molecular weight of 544.45 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzoate is sourced from PubChem (CID 3644621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).