2-[[5-(1,3-benzoxazol-2-yl)-2-methylanilino]methyl]-4-benzylphenol

C28H24N2O2 — CID 5073170

IUPAC2-[[5-(1,3-benzoxazol-2-yl)-2-methylanilino]methyl]-4-benzylphenol
SMILESCc1ccc(-c2nc3ccccc3o2)cc1NCc1cc(Cc2ccccc2)ccc1O
InChIInChI=1S/C28H24N2O2/c1-19-11-13-22(28-30-24-9-5-6-10-27(24)32-28)17-25(19)29-18-23-16-21(12-14-26(23)31)15-20-7-3-2-4-8-20/h2-14,16-17,29,31H,15,18H2,1H3
InChIKeyCPNKFVYTKCVGFT-UHFFFAOYSA-N
MW420.51 g/mol
LogP6.71
Rot. Bonds6

About 2-[[5-(1,3-benzoxazol-2-yl)-2-methylanilino]methyl]-4-benzylphenol

2-[[5-(1,3-benzoxazol-2-yl)-2-methylanilino]methyl]-4-benzylphenol (PubChem CID 5073170) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[[5-(1,3-benzoxazol-2-yl)-2-methylanilino]methyl]-4-benzylphenol.

Molecular Properties

Compound Name2-[[5-(1,3-benzoxazol-2-yl)-2-methylanilino]methyl]-4-benzylphenol
PubChem CID5073170
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Name2-[[5-(1,3-benzoxazol-2-yl)-2-methylanilino]methyl]-4-benzylphenol
SMILESCc1ccc(-c2nc3ccccc3o2)cc1NCc1cc(Cc2ccccc2)ccc1O
InChIInChI=1S/C28H24N2O2/c1-19-11-13-22(28-30-24-9-5-6-10-27(24)32-28)17-25(19)29-18-23-16-21(12-14-26(23)31)15-20-7-3-2-4-8-20/h2-14,16-17,29,31H,15,18H2,1H3
InChIKeyCPNKFVYTKCVGFT-UHFFFAOYSA-N
XLogP6.71
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzoxazol-2-yl)-2-methylanilino]methyl]-4-benzylphenol?
The IUPAC name of 2-[[5-(1,3-benzoxazol-2-yl)-2-methylanilino]methyl]-4-benzylphenol (CID 5073170) is 2-[[5-(1,3-benzoxazol-2-yl)-2-methylanilino]methyl]-4-benzylphenol.
What is the SMILES notation for 2-[[5-(1,3-benzoxazol-2-yl)-2-methylanilino]methyl]-4-benzylphenol?
The canonical SMILES for 2-[[5-(1,3-benzoxazol-2-yl)-2-methylanilino]methyl]-4-benzylphenol is Cc1ccc(-c2nc3ccccc3o2)cc1NCc1cc(Cc2ccccc2)ccc1O.
What is the InChIKey of 2-[[5-(1,3-benzoxazol-2-yl)-2-methylanilino]methyl]-4-benzylphenol?
The InChIKey is CPNKFVYTKCVGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2/c1-19-11-13-22(28-30-24-9-5-6-10-27(24)32-28)17-25(19)29-18-23-16-21(12-14-26(23)31)15-20-7-3-2-4-8-20/h2-14,16-17,29,31H,15,18H2,1H3.
What are the key properties of 2-[[5-(1,3-benzoxazol-2-yl)-2-methylanilino]methyl]-4-benzylphenol?
2-[[5-(1,3-benzoxazol-2-yl)-2-methylanilino]methyl]-4-benzylphenol has a molecular weight of 420.51 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzoxazol-2-yl)-2-methylanilino]methyl]-4-benzylphenol is sourced from PubChem (CID 5073170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).