4-[1-(3,4-dimethylphenyl)-1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol

C32H33FO2 — CID 58092044

IUPAC4-[1-(3,4-dimethylphenyl)-1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol
SMILESCc1ccc(C(C)(c2ccc(C(C)(C)c3ccc(O)c(F)c3)cc2)c2ccc(O)c(C)c2)cc1C
InChIInChI=1S/C32H33FO2/c1-20-7-8-26(17-21(20)2)32(6,27-14-15-29(34)22(3)18-27)24-11-9-23(10-12-24)31(4,5)25-13-16-30(35)28(33)19-25/h7-19,34-35H,1-6H3
InChIKeyLAPVLEUPYVXPNN-UHFFFAOYSA-N
MW468.61 g/mol
LogP7.84
Rot. Bonds5

About 4-[1-(3,4-dimethylphenyl)-1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol

4-[1-(3,4-dimethylphenyl)-1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol (PubChem CID 58092044) has the molecular formula C32H33FO2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 4-[1-(3,4-dimethylphenyl)-1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol.

Molecular Properties

Compound Name4-[1-(3,4-dimethylphenyl)-1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol
PubChem CID58092044
Molecular FormulaC32H33FO2
Molecular Weight468.61 g/mol
Exact Mass468.25
IUPAC Name4-[1-(3,4-dimethylphenyl)-1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol
SMILESCc1ccc(C(C)(c2ccc(C(C)(C)c3ccc(O)c(F)c3)cc2)c2ccc(O)c(C)c2)cc1C
InChIInChI=1S/C32H33FO2/c1-20-7-8-26(17-21(20)2)32(6,27-14-15-29(34)22(3)18-27)24-11-9-23(10-12-24)31(4,5)25-13-16-30(35)28(33)19-25/h7-19,34-35H,1-6H3
InChIKeyLAPVLEUPYVXPNN-UHFFFAOYSA-N
XLogP7.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethylphenyl)-1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol?
The IUPAC name of 4-[1-(3,4-dimethylphenyl)-1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol (CID 58092044) is 4-[1-(3,4-dimethylphenyl)-1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol.
What is the SMILES notation for 4-[1-(3,4-dimethylphenyl)-1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol?
The canonical SMILES for 4-[1-(3,4-dimethylphenyl)-1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol is Cc1ccc(C(C)(c2ccc(C(C)(C)c3ccc(O)c(F)c3)cc2)c2ccc(O)c(C)c2)cc1C.
What is the InChIKey of 4-[1-(3,4-dimethylphenyl)-1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol?
The InChIKey is LAPVLEUPYVXPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FO2/c1-20-7-8-26(17-21(20)2)32(6,27-14-15-29(34)22(3)18-27)24-11-9-23(10-12-24)31(4,5)25-13-16-30(35)28(33)19-25/h7-19,34-35H,1-6H3.
What are the key properties of 4-[1-(3,4-dimethylphenyl)-1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol?
4-[1-(3,4-dimethylphenyl)-1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol has a molecular weight of 468.61 g/mol, XLogP of 7.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethylphenyl)-1-[4-[2-(3-fluoro-4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol is sourced from PubChem (CID 58092044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).