2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid

C33H39NO4 — CID 91399798

IUPAC2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(C)c1CC(=O)CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H39NO4/c1-24-15-16-26(22-32(36)37)25(2)31(24)23-30(35)14-9-19-34-20-17-29(18-21-34)33(38,27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-16,29,38H,9,14,17-23H2,1-2H3,(H,36,37)
InChIKeyILZQKYDRIPHXIJ-UHFFFAOYSA-N
MW513.68 g/mol
LogP5.47
Rot. Bonds11

About 2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid

2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid (PubChem CID 91399798) has the molecular formula C33H39NO4 and a molecular weight of 513.68 g/mol. Its IUPAC name is 2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid
PubChem CID91399798
Molecular FormulaC33H39NO4
Molecular Weight513.68 g/mol
Exact Mass513.29
IUPAC Name2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(C)c1CC(=O)CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H39NO4/c1-24-15-16-26(22-32(36)37)25(2)31(24)23-30(35)14-9-19-34-20-17-29(18-21-34)33(38,27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-16,29,38H,9,14,17-23H2,1-2H3,(H,36,37)
InChIKeyILZQKYDRIPHXIJ-UHFFFAOYSA-N
XLogP5.47
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid?
The IUPAC name of 2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid (CID 91399798) is 2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid is Cc1ccc(CC(=O)O)c(C)c1CC(=O)CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid?
The InChIKey is ILZQKYDRIPHXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO4/c1-24-15-16-26(22-32(36)37)25(2)31(24)23-30(35)14-9-19-34-20-17-29(18-21-34)33(38,27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-16,29,38H,9,14,17-23H2,1-2H3,(H,36,37).
What are the key properties of 2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid?
2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid has a molecular weight of 513.68 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid is sourced from PubChem (CID 91399798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).