4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate

C33H24F12O5 — CID 159467125

IUPAC4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
SMILESCOc1ccc(C(c2ccc(OC(C)=O)cc2)(C(F)(F)F)C(F)(F)F)cc1.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H14F6O3.C15H10F6O2/c1-11(25)27-15-9-5-13(6-10-15)16(17(19,20)21,18(22,23)24)12-3-7-14(26-2)8-4-12;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h3-10H,1-2H3;1-8,22-23H
InChIKeyLVIGJSSMFQILSA-UHFFFAOYSA-N
MW728.53 g/mol
LogP9.54
Rot. Bonds6

About 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate

4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate (PubChem CID 159467125) has the molecular formula C33H24F12O5 and a molecular weight of 728.53 g/mol. Its IUPAC name is 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate.

Molecular Properties

Compound Name4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
PubChem CID159467125
Molecular FormulaC33H24F12O5
Molecular Weight728.53 g/mol
Exact Mass728.14
IUPAC Name4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
SMILESCOc1ccc(C(c2ccc(OC(C)=O)cc2)(C(F)(F)F)C(F)(F)F)cc1.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H14F6O3.C15H10F6O2/c1-11(25)27-15-9-5-13(6-10-15)16(17(19,20)21,18(22,23)24)12-3-7-14(26-2)8-4-12;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h3-10H,1-2H3;1-8,22-23H
InChIKeyLVIGJSSMFQILSA-UHFFFAOYSA-N
XLogP9.54
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.53
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate with MolForge

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Related Compounds

[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 18728940
1,4-bis[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzene
CID 88568102
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
[4-[2-(4-acetyloxyphenyl)-1,1,1-trifluoropropan-2-yl]phenyl] acetate
CID 141290260
2,2-difluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid
CID 164747113
[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] acetate
CID 59036912
[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 4-formylbenzoate
CID 88952563
methane;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] acetate
CID 157158688
1-[1,1,1,3,3,3-hexafluoro-2-(4-methanidyloxyphenyl)propan-2-yl]-4-methoxybenzene;4-(2-phenylpropan-2-yl)phenol;uranium(2+)
CID 162619637
(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 532392
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol
CID 19875161

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate?
The IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate (CID 159467125) is 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate.
What is the SMILES notation for 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate?
The canonical SMILES for 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate is COc1ccc(C(c2ccc(OC(C)=O)cc2)(C(F)(F)F)C(F)(F)F)cc1.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate?
The InChIKey is LVIGJSSMFQILSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O3.C15H10F6O2/c1-11(25)27-15-9-5-13(6-10-15)16(17(19,20)21,18(22,23)24)12-3-7-14(26-2)8-4-12;16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h3-10H,1-2H3;1-8,22-23H.
What are the key properties of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate?
4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate has a molecular weight of 728.53 g/mol, XLogP of 9.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate is sourced from PubChem (CID 159467125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).