4-[4-[4-(N-(3-ethylphenyl)-3,4-dimethylanilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol

C38H39NO2 — CID 20580200

IUPAC4-[4-[4-(N-(3-ethylphenyl)-3,4-dimethylanilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol
SMILESCCc1cccc(N(c2ccc(CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)cc2)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C38H39NO2/c1-5-29-7-6-8-34(26-29)39(35-16-9-27(2)28(3)25-35)33-17-10-30(11-18-33)23-24-38(4,31-12-19-36(40)20-13-31)32-14-21-37(41)22-15-32/h6-22,25-26,40-41H,5,23-24H2,1-4H3
InChIKeyMOKBONVVLZBYKS-UHFFFAOYSA-N
MW541.74 g/mol
LogP9.69
Rot. Bonds9

About 4-[4-[4-(N-(3-ethylphenyl)-3,4-dimethylanilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol

4-[4-[4-(N-(3-ethylphenyl)-3,4-dimethylanilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol (PubChem CID 20580200) has the molecular formula C38H39NO2 and a molecular weight of 541.74 g/mol. Its IUPAC name is 4-[4-[4-(N-(3-ethylphenyl)-3,4-dimethylanilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol.

Molecular Properties

Compound Name4-[4-[4-(N-(3-ethylphenyl)-3,4-dimethylanilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol
PubChem CID20580200
Molecular FormulaC38H39NO2
Molecular Weight541.74 g/mol
Exact Mass541.30
IUPAC Name4-[4-[4-(N-(3-ethylphenyl)-3,4-dimethylanilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol
SMILESCCc1cccc(N(c2ccc(CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)cc2)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C38H39NO2/c1-5-29-7-6-8-34(26-29)39(35-16-9-27(2)28(3)25-35)33-17-10-30(11-18-33)23-24-38(4,31-12-19-36(40)20-13-31)32-14-21-37(41)22-15-32/h6-22,25-26,40-41H,5,23-24H2,1-4H3
InChIKeyMOKBONVVLZBYKS-UHFFFAOYSA-N
XLogP9.69
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(N-(3-ethylphenyl)-3,4-dimethylanilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol?
The IUPAC name of 4-[4-[4-(N-(3-ethylphenyl)-3,4-dimethylanilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol (CID 20580200) is 4-[4-[4-(N-(3-ethylphenyl)-3,4-dimethylanilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol.
What is the SMILES notation for 4-[4-[4-(N-(3-ethylphenyl)-3,4-dimethylanilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol?
The canonical SMILES for 4-[4-[4-(N-(3-ethylphenyl)-3,4-dimethylanilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol is CCc1cccc(N(c2ccc(CCC(C)(c3ccc(O)cc3)c3ccc(O)cc3)cc2)c2ccc(C)c(C)c2)c1.
What is the InChIKey of 4-[4-[4-(N-(3-ethylphenyl)-3,4-dimethylanilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol?
The InChIKey is MOKBONVVLZBYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39NO2/c1-5-29-7-6-8-34(26-29)39(35-16-9-27(2)28(3)25-35)33-17-10-30(11-18-33)23-24-38(4,31-12-19-36(40)20-13-31)32-14-21-37(41)22-15-32/h6-22,25-26,40-41H,5,23-24H2,1-4H3.
What are the key properties of 4-[4-[4-(N-(3-ethylphenyl)-3,4-dimethylanilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol?
4-[4-[4-(N-(3-ethylphenyl)-3,4-dimethylanilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol has a molecular weight of 541.74 g/mol, XLogP of 9.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(N-(3-ethylphenyl)-3,4-dimethylanilino)phenyl]-2-(4-hydroxyphenyl)butan-2-yl]phenol is sourced from PubChem (CID 20580200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).