4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]-3-[5-hydroxy-2-(4-hydroxyphenoxy)phenyl]phenol

C27H18F6O5 — CID 134286069

IUPAC4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]-3-[5-hydroxy-2-(4-hydroxyphenoxy)phenyl]phenol
SMILESOc1ccc(Oc2ccc(O)cc2-c2cc(O)ccc2C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H18F6O5/c28-26(29,30)25(27(31,32)33,15-1-3-16(34)4-2-15)23-11-7-18(36)13-21(23)22-14-19(37)8-12-24(22)38-20-9-5-17(35)6-10-20/h1-14,34-37H
InChIKeyNITKGBLEEDMHDH-UHFFFAOYSA-N
MW536.42 g/mol
LogP7.38
Rot. Bonds5

About 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]-3-[5-hydroxy-2-(4-hydroxyphenoxy)phenyl]phenol

4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]-3-[5-hydroxy-2-(4-hydroxyphenoxy)phenyl]phenol (PubChem CID 134286069) has the molecular formula C27H18F6O5 and a molecular weight of 536.42 g/mol. Its IUPAC name is 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]-3-[5-hydroxy-2-(4-hydroxyphenoxy)phenyl]phenol.

Molecular Properties

Compound Name4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]-3-[5-hydroxy-2-(4-hydroxyphenoxy)phenyl]phenol
PubChem CID134286069
Molecular FormulaC27H18F6O5
Molecular Weight536.42 g/mol
Exact Mass536.11
IUPAC Name4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]-3-[5-hydroxy-2-(4-hydroxyphenoxy)phenyl]phenol
SMILESOc1ccc(Oc2ccc(O)cc2-c2cc(O)ccc2C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H18F6O5/c28-26(29,30)25(27(31,32)33,15-1-3-16(34)4-2-15)23-11-7-18(36)13-21(23)22-14-19(37)8-12-24(22)38-20-9-5-17(35)6-10-20/h1-14,34-37H
InChIKeyNITKGBLEEDMHDH-UHFFFAOYSA-N
XLogP7.38
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.42
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-{[2-(4-Ethoxyphenyl)-2-methylpropoxy]methyl}phenoxy)phenol
CID 19972045
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CID 10171723
Isoplagiochin A
CID 11026227
Tectol
CID 161453
Dihydroisoplagiochin A
CID 44581395
Benzopyran derivative., 4h(racemate)
CID 23648458
Riccardin C derivative, 20d
CID 24860513
Riccardin C derivative, 20f
CID 24860515
[7-methoxy-3,3-dimethyl-8-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-2H-1-benzoxepin-5-yl]methanol
CID 132463403
4-(4-Hydroxyphenoxy)-2-[(4-hydroxyphenyl)methyl]phenol
CID 155547363
4-(6-Hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)-2,2-dimethylbenzo[h]chromen-6-ol
CID 162934791
4-(3-phenyl-4H-chromen-2-yl)phenol
CID 14783131

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]-3-[5-hydroxy-2-(4-hydroxyphenoxy)phenyl]phenol?
The IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]-3-[5-hydroxy-2-(4-hydroxyphenoxy)phenyl]phenol (CID 134286069) is 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]-3-[5-hydroxy-2-(4-hydroxyphenoxy)phenyl]phenol.
What is the SMILES notation for 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]-3-[5-hydroxy-2-(4-hydroxyphenoxy)phenyl]phenol?
The canonical SMILES for 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]-3-[5-hydroxy-2-(4-hydroxyphenoxy)phenyl]phenol is Oc1ccc(Oc2ccc(O)cc2-c2cc(O)ccc2C(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]-3-[5-hydroxy-2-(4-hydroxyphenoxy)phenyl]phenol?
The InChIKey is NITKGBLEEDMHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6O5/c28-26(29,30)25(27(31,32)33,15-1-3-16(34)4-2-15)23-11-7-18(36)13-21(23)22-14-19(37)8-12-24(22)38-20-9-5-17(35)6-10-20/h1-14,34-37H.
What are the key properties of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]-3-[5-hydroxy-2-(4-hydroxyphenoxy)phenyl]phenol?
4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]-3-[5-hydroxy-2-(4-hydroxyphenoxy)phenyl]phenol has a molecular weight of 536.42 g/mol, XLogP of 7.38, 5 rotatable bonds, 4 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]-3-[5-hydroxy-2-(4-hydroxyphenoxy)phenyl]phenol is sourced from PubChem (CID 134286069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).