4-(4-benzhydrylidenepiperidin-1-yl)-1-(4-tert-butyl-2-hydroxyphenyl)butan-1-one

C32H37NO2 — CID 20572778

IUPAC4-(4-benzhydrylidenepiperidin-1-yl)-1-(4-tert-butyl-2-hydroxyphenyl)butan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)c(O)c1
InChIInChI=1S/C32H37NO2/c1-32(2,3)27-16-17-28(30(35)23-27)29(34)15-10-20-33-21-18-26(19-22-33)31(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,35H,10,15,18-22H2,1-3H3
InChIKeySQGIKTLFPYPMDG-UHFFFAOYSA-N
MW467.65 g/mol
LogP7.25
Rot. Bonds7

About 4-(4-benzhydrylidenepiperidin-1-yl)-1-(4-tert-butyl-2-hydroxyphenyl)butan-1-one

4-(4-benzhydrylidenepiperidin-1-yl)-1-(4-tert-butyl-2-hydroxyphenyl)butan-1-one (PubChem CID 20572778) has the molecular formula C32H37NO2 and a molecular weight of 467.65 g/mol. Its IUPAC name is 4-(4-benzhydrylidenepiperidin-1-yl)-1-(4-tert-butyl-2-hydroxyphenyl)butan-1-one.

Molecular Properties

Compound Name4-(4-benzhydrylidenepiperidin-1-yl)-1-(4-tert-butyl-2-hydroxyphenyl)butan-1-one
PubChem CID20572778
Molecular FormulaC32H37NO2
Molecular Weight467.65 g/mol
Exact Mass467.28
IUPAC Name4-(4-benzhydrylidenepiperidin-1-yl)-1-(4-tert-butyl-2-hydroxyphenyl)butan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)c(O)c1
InChIInChI=1S/C32H37NO2/c1-32(2,3)27-16-17-28(30(35)23-27)29(34)15-10-20-33-21-18-26(19-22-33)31(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,35H,10,15,18-22H2,1-3H3
InChIKeySQGIKTLFPYPMDG-UHFFFAOYSA-N
XLogP7.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-benzhydrylidenepiperidin-1-yl)butan-2-one
CID 59641773
4-benzhydrylidene-1-[(Z)-4-(4-tert-butylphenyl)but-3-enyl]piperidine
CID 91748313
4-benzhydrylidene-1-ethylpiperidine
CID 19370284
2-(4-benzhydrylidenepiperidin-1-yl)-1-phenylethanone
CID 110183664
1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one
CID 70590386
4-(3-benzhydrylidenepiperidin-1-yl)butanoic acid;hydrochloride
CID 44536996
1-(4-tert-butyl-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione
CID 139685482
1-(4-tert-butylphenyl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]pentan-1-one
CID 14677737
N-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]benzamide
CID 10598845
2-[4-[4-(4-benzhydrylidenepiperidin-1-yl)-1-hydroxybutyl]-2-methylphenyl]propanoic acid
CID 56981170
2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid
CID 20572775
4-[(4-fluorophenyl)-phenylmethylidene]-1-propylpiperidine
CID 123768930

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylidenepiperidin-1-yl)-1-(4-tert-butyl-2-hydroxyphenyl)butan-1-one?
The IUPAC name of 4-(4-benzhydrylidenepiperidin-1-yl)-1-(4-tert-butyl-2-hydroxyphenyl)butan-1-one (CID 20572778) is 4-(4-benzhydrylidenepiperidin-1-yl)-1-(4-tert-butyl-2-hydroxyphenyl)butan-1-one.
What is the SMILES notation for 4-(4-benzhydrylidenepiperidin-1-yl)-1-(4-tert-butyl-2-hydroxyphenyl)butan-1-one?
The canonical SMILES for 4-(4-benzhydrylidenepiperidin-1-yl)-1-(4-tert-butyl-2-hydroxyphenyl)butan-1-one is CC(C)(C)c1ccc(C(=O)CCCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)c(O)c1.
What is the InChIKey of 4-(4-benzhydrylidenepiperidin-1-yl)-1-(4-tert-butyl-2-hydroxyphenyl)butan-1-one?
The InChIKey is SQGIKTLFPYPMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO2/c1-32(2,3)27-16-17-28(30(35)23-27)29(34)15-10-20-33-21-18-26(19-22-33)31(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,35H,10,15,18-22H2,1-3H3.
What are the key properties of 4-(4-benzhydrylidenepiperidin-1-yl)-1-(4-tert-butyl-2-hydroxyphenyl)butan-1-one?
4-(4-benzhydrylidenepiperidin-1-yl)-1-(4-tert-butyl-2-hydroxyphenyl)butan-1-one has a molecular weight of 467.65 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylidenepiperidin-1-yl)-1-(4-tert-butyl-2-hydroxyphenyl)butan-1-one is sourced from PubChem (CID 20572778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).