2-[4-[4-(4-benzhydrylidenepiperidin-1-yl)-1-hydroxybutyl]-2-methylphenyl]propanoic acid

C32H37NO3 — CID 56981170

IUPAC2-[4-[4-(4-benzhydrylidenepiperidin-1-yl)-1-hydroxybutyl]-2-methylphenyl]propanoic acid
SMILESCc1cc(C(O)CCCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)ccc1C(C)C(=O)O
InChIInChI=1S/C32H37NO3/c1-23-22-28(15-16-29(23)24(2)32(35)36)30(34)14-9-19-33-20-17-27(18-21-33)31(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-16,22,24,30,34H,9,14,17-21H2,1-2H3,(H,35,36)
InChIKeyMUMZLZJAMGNVGU-UHFFFAOYSA-N
MW483.65 g/mol
LogP6.59
Rot. Bonds9

About 2-[4-[4-(4-benzhydrylidenepiperidin-1-yl)-1-hydroxybutyl]-2-methylphenyl]propanoic acid

2-[4-[4-(4-benzhydrylidenepiperidin-1-yl)-1-hydroxybutyl]-2-methylphenyl]propanoic acid (PubChem CID 56981170) has the molecular formula C32H37NO3 and a molecular weight of 483.65 g/mol. Its IUPAC name is 2-[4-[4-(4-benzhydrylidenepiperidin-1-yl)-1-hydroxybutyl]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-(4-benzhydrylidenepiperidin-1-yl)-1-hydroxybutyl]-2-methylphenyl]propanoic acid
PubChem CID56981170
Molecular FormulaC32H37NO3
Molecular Weight483.65 g/mol
Exact Mass483.28
IUPAC Name2-[4-[4-(4-benzhydrylidenepiperidin-1-yl)-1-hydroxybutyl]-2-methylphenyl]propanoic acid
SMILESCc1cc(C(O)CCCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)ccc1C(C)C(=O)O
InChIInChI=1S/C32H37NO3/c1-23-22-28(15-16-29(23)24(2)32(35)36)30(34)14-9-19-33-20-17-27(18-21-33)31(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-16,22,24,30,34H,9,14,17-21H2,1-2H3,(H,35,36)
InChIKeyMUMZLZJAMGNVGU-UHFFFAOYSA-N
XLogP6.59
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-benzhydrylidenepiperidin-1-yl)-1-thiophen-2-ylbutan-1-ol
CID 19937441
4-benzhydrylidene-1-[3-(4-propan-2-ylphenoxy)propyl]piperidine
CID 46172910
4-(4-benzhydrylidenepiperidin-1-yl)butan-2-one
CID 59641773
2-(2-methyl-4-propan-2-ylphenyl)propanoic acid
CID 175234713
4-(4-benzhydrylpiperidin-1-yl)-1-phenylbutan-1-ol
CID 19937449
2-(4-benzhydrylidenepiperidin-1-yl)-N-propan-2-ylacetamide
CID 58820394
4-[(4-fluorophenyl)-phenylmethylidene]-1-propylpiperidine
CID 123768930
2-(4-benzhydrylidenepiperidin-1-yl)-1-phenylethanone
CID 110183664
4-(4-benzhydrylidenepiperidin-1-yl)-1-(4-tert-butyl-2-hydroxyphenyl)butan-1-one
CID 20572778
2-methylpropyl 2-(4-benzhydrylidenepiperidin-1-yl)acetate
CID 10138983
4-(4-ethylpiperazin-1-yl)-1-phenylbutan-1-ol
CID 20795319
5-[1-hydroxy-5-(4-phenylpiperazin-1-yl)pentyl]-2-methylbenzenesulfonothioamide
CID 70458036

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-benzhydrylidenepiperidin-1-yl)-1-hydroxybutyl]-2-methylphenyl]propanoic acid?
The IUPAC name of 2-[4-[4-(4-benzhydrylidenepiperidin-1-yl)-1-hydroxybutyl]-2-methylphenyl]propanoic acid (CID 56981170) is 2-[4-[4-(4-benzhydrylidenepiperidin-1-yl)-1-hydroxybutyl]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 2-[4-[4-(4-benzhydrylidenepiperidin-1-yl)-1-hydroxybutyl]-2-methylphenyl]propanoic acid?
The canonical SMILES for 2-[4-[4-(4-benzhydrylidenepiperidin-1-yl)-1-hydroxybutyl]-2-methylphenyl]propanoic acid is Cc1cc(C(O)CCCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)ccc1C(C)C(=O)O.
What is the InChIKey of 2-[4-[4-(4-benzhydrylidenepiperidin-1-yl)-1-hydroxybutyl]-2-methylphenyl]propanoic acid?
The InChIKey is MUMZLZJAMGNVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO3/c1-23-22-28(15-16-29(23)24(2)32(35)36)30(34)14-9-19-33-20-17-27(18-21-33)31(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-16,22,24,30,34H,9,14,17-21H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[4-(4-benzhydrylidenepiperidin-1-yl)-1-hydroxybutyl]-2-methylphenyl]propanoic acid?
2-[4-[4-(4-benzhydrylidenepiperidin-1-yl)-1-hydroxybutyl]-2-methylphenyl]propanoic acid has a molecular weight of 483.65 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-benzhydrylidenepiperidin-1-yl)-1-hydroxybutyl]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 56981170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).