[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 4-formylbenzoate

C23H14F6O4 — CID 88952563

IUPAC[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)Oc2ccc(C(c3ccc(O)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H14F6O4/c24-22(25,26)21(23(27,28)29,16-5-9-18(31)10-6-16)17-7-11-19(12-8-17)33-20(32)15-3-1-14(13-30)2-4-15/h1-13,31H
InChIKeyMJMGOCOPYPLMHY-UHFFFAOYSA-N
MW468.35 g/mol
LogP5.83
Rot. Bonds5

About [4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 4-formylbenzoate

[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 4-formylbenzoate (PubChem CID 88952563) has the molecular formula C23H14F6O4 and a molecular weight of 468.35 g/mol. Its IUPAC name is [4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 4-formylbenzoate.

Molecular Properties

Compound Name[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 4-formylbenzoate
PubChem CID88952563
Molecular FormulaC23H14F6O4
Molecular Weight468.35 g/mol
Exact Mass468.08
IUPAC Name[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)Oc2ccc(C(c3ccc(O)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H14F6O4/c24-22(25,26)21(23(27,28)29,16-5-9-18(31)10-6-16)17-7-11-19(12-8-17)33-20(32)15-3-1-14(13-30)2-4-15/h1-13,31H
InChIKeyMJMGOCOPYPLMHY-UHFFFAOYSA-N
XLogP5.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(4-hydroxyphenyl)ethyl]phenyl] 4-formylbenzoate
CID 89068423
(4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
CID 59850427
[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate
CID 158568545
[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59747419
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
[4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate
CID 121312948
(4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid
CID 159902249
(4-hydroxyphenyl) 4-carboxyoxybenzoate
CID 126668327
[4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-hydroxybenzoate
CID 102453857
4-(4-carboxyphenoxy)carbonylbenzoic acid;4-(4-hydroxyphenyl)phenol
CID 69279827
2,2-difluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid
CID 164747113
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384

Frequently Asked Questions

What is the IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 4-formylbenzoate?
The IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 4-formylbenzoate (CID 88952563) is [4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 4-formylbenzoate.
What is the SMILES notation for [4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 4-formylbenzoate?
The canonical SMILES for [4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 4-formylbenzoate is O=Cc1ccc(C(=O)Oc2ccc(C(c3ccc(O)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 4-formylbenzoate?
The InChIKey is MJMGOCOPYPLMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6O4/c24-22(25,26)21(23(27,28)29,16-5-9-18(31)10-6-16)17-7-11-19(12-8-17)33-20(32)15-3-1-14(13-30)2-4-15/h1-13,31H.
What are the key properties of [4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 4-formylbenzoate?
[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 4-formylbenzoate has a molecular weight of 468.35 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]phenyl] 4-formylbenzoate is sourced from PubChem (CID 88952563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).