2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid

C34H41NO5 — CID 141260303

IUPAC2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid
SMILESCCOC(=O)C(C)(C)c1ccc(C(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)C(=O)O)cc1
InChIInChI=1S/C34H41NO5/c1-4-40-32(38)33(2,3)26-17-15-25(16-18-26)30(31(36)37)21-24-35-22-19-29(20-23-35)34(39,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-18,29-30,39H,4,19-24H2,1-3H3,(H,36,37)
InChIKeyHMEAGLVBUTWMSY-UHFFFAOYSA-N
MW543.70 g/mol
LogP5.73
Rot. Bonds11

About 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid

2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid (PubChem CID 141260303) has the molecular formula C34H41NO5 and a molecular weight of 543.70 g/mol. Its IUPAC name is 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid
PubChem CID141260303
Molecular FormulaC34H41NO5
Molecular Weight543.70 g/mol
Exact Mass543.30
IUPAC Name2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid
SMILESCCOC(=O)C(C)(C)c1ccc(C(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)C(=O)O)cc1
InChIInChI=1S/C34H41NO5/c1-4-40-32(38)33(2,3)26-17-15-25(16-18-26)30(31(36)37)21-24-35-22-19-29(20-23-35)34(39,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-18,29-30,39H,4,19-24H2,1-3H3,(H,36,37)
InChIKeyHMEAGLVBUTWMSY-UHFFFAOYSA-N
XLogP5.73
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid?
The IUPAC name of 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid (CID 141260303) is 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid is CCOC(=O)C(C)(C)c1ccc(C(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)C(=O)O)cc1.
What is the InChIKey of 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid?
The InChIKey is HMEAGLVBUTWMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO5/c1-4-40-32(38)33(2,3)26-17-15-25(16-18-26)30(31(36)37)21-24-35-22-19-29(20-23-35)34(39,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-18,29-30,39H,4,19-24H2,1-3H3,(H,36,37).
What are the key properties of 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid?
2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid has a molecular weight of 543.70 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 141260303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).