2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid

C38H41NO4 — CID 150630475

IUPAC2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(c3cccc(O)c3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C38H41NO4/c1-38(2,37(42)43)31-20-18-28(19-21-31)33(40)17-10-24-39-25-22-27(23-26-39)32-15-9-16-34(41)36(32)35(29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-9,11-16,18-21,27,35,41H,10,17,22-26H2,1-2H3,(H,42,43)
InChIKeyIXTXXXCFIGRRBV-UHFFFAOYSA-N
MW575.75 g/mol
LogP7.78
Rot. Bonds11

About 2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid

2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid (PubChem CID 150630475) has the molecular formula C38H41NO4 and a molecular weight of 575.75 g/mol. Its IUPAC name is 2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
PubChem CID150630475
Molecular FormulaC38H41NO4
Molecular Weight575.75 g/mol
Exact Mass575.30
IUPAC Name2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(c3cccc(O)c3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C38H41NO4/c1-38(2,37(42)43)31-20-18-28(19-21-31)33(40)17-10-24-39-25-22-27(23-26-39)32-15-9-16-34(41)36(32)35(29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-9,11-16,18-21,27,35,41H,10,17,22-26H2,1-2H3,(H,42,43)
InChIKeyIXTXXXCFIGRRBV-UHFFFAOYSA-N
XLogP7.78
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid (CID 150630475) is 2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(c3cccc(O)c3C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid?
The InChIKey is IXTXXXCFIGRRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41NO4/c1-38(2,37(42)43)31-20-18-28(19-21-31)33(40)17-10-24-39-25-22-27(23-26-39)32-15-9-16-34(41)36(32)35(29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-9,11-16,18-21,27,35,41H,10,17,22-26H2,1-2H3,(H,42,43).
What are the key properties of 2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid?
2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid has a molecular weight of 575.75 g/mol, XLogP of 7.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(2-benzhydryl-3-hydroxyphenyl)piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 150630475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).