4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]butan-2-yl]phenol

C36H35NO2 — CID 13008167

IUPAC4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]butan-2-yl]phenol
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C36H35NO2/c1-26-4-14-31(15-5-26)37(32-16-6-27(2)7-17-32)33-18-8-28(9-19-33)24-25-36(3,29-10-20-34(38)21-11-29)30-12-22-35(39)23-13-30/h4-23,38-39H,24-25H2,1-3H3
InChIKeyQOGMDCLEWVUAEG-UHFFFAOYSA-N
MW513.68 g/mol
LogP9.12
Rot. Bonds8

About 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]butan-2-yl]phenol

4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]butan-2-yl]phenol (PubChem CID 13008167) has the molecular formula C36H35NO2 and a molecular weight of 513.68 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]butan-2-yl]phenol.

Molecular Properties

Compound Name4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]butan-2-yl]phenol
PubChem CID13008167
Molecular FormulaC36H35NO2
Molecular Weight513.68 g/mol
Exact Mass513.27
IUPAC Name4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]butan-2-yl]phenol
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C36H35NO2/c1-26-4-14-31(15-5-26)37(32-16-6-27(2)7-17-32)33-18-8-28(9-19-33)24-25-36(3,29-10-20-34(38)21-11-29)30-12-22-35(39)23-13-30/h4-23,38-39H,24-25H2,1-3H3
InChIKeyQOGMDCLEWVUAEG-UHFFFAOYSA-N
XLogP9.12
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]butan-2-yl]phenol?
The IUPAC name of 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]butan-2-yl]phenol (CID 13008167) is 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]butan-2-yl]phenol.
What is the SMILES notation for 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]butan-2-yl]phenol?
The canonical SMILES for 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]butan-2-yl]phenol is Cc1ccc(N(c2ccc(C)cc2)c2ccc(CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]butan-2-yl]phenol?
The InChIKey is QOGMDCLEWVUAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35NO2/c1-26-4-14-31(15-5-26)37(32-16-6-27(2)7-17-32)33-18-8-28(9-19-33)24-25-36(3,29-10-20-34(38)21-11-29)30-12-22-35(39)23-13-30/h4-23,38-39H,24-25H2,1-3H3.
What are the key properties of 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]butan-2-yl]phenol?
4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]butan-2-yl]phenol has a molecular weight of 513.68 g/mol, XLogP of 9.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxyphenyl)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]butan-2-yl]phenol is sourced from PubChem (CID 13008167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).