4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol

C27H29F3O3 — CID 126486218

IUPAC4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
SMILESCC(C)(c1ccc(O)cc1)c1cccc(C(C)(C)c2ccc(O)c(C(C)(O)C(F)(F)F)c2)c1
InChIInChI=1S/C27H29F3O3/c1-24(2,17-9-12-21(31)13-10-17)18-7-6-8-19(15-18)25(3,4)20-11-14-23(32)22(16-20)26(5,33)27(28,29)30/h6-16,31-33H,1-5H3
InChIKeyRMIQJLGZXRDWOG-UHFFFAOYSA-N
MW458.52 g/mol
LogP6.52
Rot. Bonds5

About 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol

4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol (PubChem CID 126486218) has the molecular formula C27H29F3O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol.

Molecular Properties

Compound Name4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
PubChem CID126486218
Molecular FormulaC27H29F3O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
SMILESCC(C)(c1ccc(O)cc1)c1cccc(C(C)(C)c2ccc(O)c(C(C)(O)C(F)(F)F)c2)c1
InChIInChI=1S/C27H29F3O3/c1-24(2,17-9-12-21(31)13-10-17)18-7-6-8-19(15-18)25(3,4)20-11-14-23(32)22(16-20)26(5,33)27(28,29)30/h6-16,31-33H,1-5H3
InChIKeyRMIQJLGZXRDWOG-UHFFFAOYSA-N
XLogP6.52
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol?
The IUPAC name of 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol (CID 126486218) is 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol.
What is the SMILES notation for 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol?
The canonical SMILES for 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol is CC(C)(c1ccc(O)cc1)c1cccc(C(C)(C)c2ccc(O)c(C(C)(O)C(F)(F)F)c2)c1.
What is the InChIKey of 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol?
The InChIKey is RMIQJLGZXRDWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3O3/c1-24(2,17-9-12-21(31)13-10-17)18-7-6-8-19(15-18)25(3,4)20-11-14-23(32)22(16-20)26(5,33)27(28,29)30/h6-16,31-33H,1-5H3.
What are the key properties of 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol?
4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol has a molecular weight of 458.52 g/mol, XLogP of 6.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol is sourced from PubChem (CID 126486218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).