1-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]-1,1-diphenylpropan-2-one

C32H31NO2 — CID 137155264

IUPAC1-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]-1,1-diphenylpropan-2-one
SMILESCC(=O)C(/N=C/c1cc(C(C)(C)C)cc(-c2ccccc2)c1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31NO2/c1-23(34)32(26-16-10-6-11-17-26,27-18-12-7-13-19-27)33-22-25-20-28(31(2,3)4)21-29(30(25)35)24-14-8-5-9-15-24/h5-22,35H,1-4H3/b33-22+
InChIKeyPAQICADQLIQBHY-STKMKYKTSA-N
MW461.61 g/mol
LogP7.31
Rot. Bonds6

About 1-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]-1,1-diphenylpropan-2-one

1-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]-1,1-diphenylpropan-2-one (PubChem CID 137155264) has the molecular formula C32H31NO2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]-1,1-diphenylpropan-2-one.

Molecular Properties

Compound Name1-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]-1,1-diphenylpropan-2-one
PubChem CID137155264
Molecular FormulaC32H31NO2
Molecular Weight461.61 g/mol
Exact Mass461.24
IUPAC Name1-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]-1,1-diphenylpropan-2-one
SMILESCC(=O)C(/N=C/c1cc(C(C)(C)C)cc(-c2ccccc2)c1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31NO2/c1-23(34)32(26-16-10-6-11-17-26,27-18-12-7-13-19-27)33-22-25-20-28(31(2,3)4)21-29(30(25)35)24-14-8-5-9-15-24/h5-22,35H,1-4H3/b33-22+
InChIKeyPAQICADQLIQBHY-STKMKYKTSA-N
XLogP7.31
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]-1,1-diphenylpropan-2-one?
The IUPAC name of 1-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]-1,1-diphenylpropan-2-one (CID 137155264) is 1-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]-1,1-diphenylpropan-2-one.
What is the SMILES notation for 1-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]-1,1-diphenylpropan-2-one?
The canonical SMILES for 1-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]-1,1-diphenylpropan-2-one is CC(=O)C(/N=C/c1cc(C(C)(C)C)cc(-c2ccccc2)c1O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]-1,1-diphenylpropan-2-one?
The InChIKey is PAQICADQLIQBHY-STKMKYKTSA-N. The full InChI is InChI=1S/C32H31NO2/c1-23(34)32(26-16-10-6-11-17-26,27-18-12-7-13-19-27)33-22-25-20-28(31(2,3)4)21-29(30(25)35)24-14-8-5-9-15-24/h5-22,35H,1-4H3/b33-22+.
What are the key properties of 1-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]-1,1-diphenylpropan-2-one?
1-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]-1,1-diphenylpropan-2-one has a molecular weight of 461.61 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]-1,1-diphenylpropan-2-one is sourced from PubChem (CID 137155264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).