2-[2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]phenyl]acetic acid

C36H37NO4 — CID 22340593

IUPAC2-[2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1-c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C36H37NO4/c38-34(28-19-17-27(18-20-28)33-15-8-7-10-29(33)26-35(39)40)16-9-23-37-24-21-32(22-25-37)36(41,30-11-3-1-4-12-30)31-13-5-2-6-14-31/h1-8,10-15,17-20,32,41H,9,16,21-26H2,(H,39,40)
InChIKeyOBLUSRFFVQQREQ-UHFFFAOYSA-N
MW547.70 g/mol
LogP6.59
Rot. Bonds11

About 2-[2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]phenyl]acetic acid

2-[2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]phenyl]acetic acid (PubChem CID 22340593) has the molecular formula C36H37NO4 and a molecular weight of 547.70 g/mol. Its IUPAC name is 2-[2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]phenyl]acetic acid
PubChem CID22340593
Molecular FormulaC36H37NO4
Molecular Weight547.70 g/mol
Exact Mass547.27
IUPAC Name2-[2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1-c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C36H37NO4/c38-34(28-19-17-27(18-20-28)33-15-8-7-10-29(33)26-35(39)40)16-9-23-37-24-21-32(22-25-37)36(41,30-11-3-1-4-12-30)31-13-5-2-6-14-31/h1-8,10-15,17-20,32,41H,9,16,21-26H2,(H,39,40)
InChIKeyOBLUSRFFVQQREQ-UHFFFAOYSA-N
XLogP6.59
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]phenyl]acetic acid (CID 22340593) is 2-[2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]phenyl]acetic acid is O=C(O)Cc1ccccc1-c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]phenyl]acetic acid?
The InChIKey is OBLUSRFFVQQREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NO4/c38-34(28-19-17-27(18-20-28)33-15-8-7-10-29(33)26-35(39)40)16-9-23-37-24-21-32(22-25-37)36(41,30-11-3-1-4-12-30)31-13-5-2-6-14-31/h1-8,10-15,17-20,32,41H,9,16,21-26H2,(H,39,40).
What are the key properties of 2-[2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]phenyl]acetic acid?
2-[2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]phenyl]acetic acid has a molecular weight of 547.70 g/mol, XLogP of 6.59, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 22340593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).