4-[4-[2-fluoro-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol

C36H34FNO2 — CID 20580212

IUPAC4-[4-[2-fluoro-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol
SMILESCc1cccc(N(c2cccc(C)c2)c2ccc(CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)c(F)c2)c1
InChIInChI=1S/C36H34FNO2/c1-25-6-4-8-30(22-25)38(31-9-5-7-26(2)23-31)32-15-10-27(35(37)24-32)20-21-36(3,28-11-16-33(39)17-12-28)29-13-18-34(40)19-14-29/h4-19,22-24,39-40H,20-21H2,1-3H3
InChIKeyKIHMTQPGEGDCKE-UHFFFAOYSA-N
MW531.67 g/mol
LogP9.26
Rot. Bonds8

About 4-[4-[2-fluoro-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol

4-[4-[2-fluoro-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol (PubChem CID 20580212) has the molecular formula C36H34FNO2 and a molecular weight of 531.67 g/mol. Its IUPAC name is 4-[4-[2-fluoro-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol.

Molecular Properties

Compound Name4-[4-[2-fluoro-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol
PubChem CID20580212
Molecular FormulaC36H34FNO2
Molecular Weight531.67 g/mol
Exact Mass531.26
IUPAC Name4-[4-[2-fluoro-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol
SMILESCc1cccc(N(c2cccc(C)c2)c2ccc(CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)c(F)c2)c1
InChIInChI=1S/C36H34FNO2/c1-25-6-4-8-30(22-25)38(31-9-5-7-26(2)23-31)32-15-10-27(35(37)24-32)20-21-36(3,28-11-16-33(39)17-12-28)29-13-18-34(40)19-14-29/h4-19,22-24,39-40H,20-21H2,1-3H3
InChIKeyKIHMTQPGEGDCKE-UHFFFAOYSA-N
XLogP9.26
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-[2-fluoro-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-fluoro-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol?
The IUPAC name of 4-[4-[2-fluoro-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol (CID 20580212) is 4-[4-[2-fluoro-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol.
What is the SMILES notation for 4-[4-[2-fluoro-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol?
The canonical SMILES for 4-[4-[2-fluoro-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol is Cc1cccc(N(c2cccc(C)c2)c2ccc(CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)c(F)c2)c1.
What is the InChIKey of 4-[4-[2-fluoro-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol?
The InChIKey is KIHMTQPGEGDCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FNO2/c1-25-6-4-8-30(22-25)38(31-9-5-7-26(2)23-31)32-15-10-27(35(37)24-32)20-21-36(3,28-11-16-33(39)17-12-28)29-13-18-34(40)19-14-29/h4-19,22-24,39-40H,20-21H2,1-3H3.
What are the key properties of 4-[4-[2-fluoro-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol?
4-[4-[2-fluoro-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol has a molecular weight of 531.67 g/mol, XLogP of 9.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-fluoro-4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol is sourced from PubChem (CID 20580212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).