2-[2-ethyl-4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-(hydroxymethyl)phenyl]acetic acid

C33H41NO5 — CID 91213459

IUPAC2-[2-ethyl-4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-(hydroxymethyl)phenyl]acetic acid
SMILESCCc1c(CC(=O)O)ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1CO
InChIInChI=1S/C33H41NO5/c1-2-28-24(22-32(37)38)15-16-29(30(28)23-35)31(36)14-9-19-34-20-17-27(18-21-34)33(39,25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-16,27,31,35-36,39H,2,9,14,17-23H2,1H3,(H,37,38)
InChIKeyWWMPYCHRBJFJDG-UHFFFAOYSA-N
MW531.69 g/mol
LogP4.83
Rot. Bonds12

About 2-[2-ethyl-4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-(hydroxymethyl)phenyl]acetic acid

2-[2-ethyl-4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-(hydroxymethyl)phenyl]acetic acid (PubChem CID 91213459) has the molecular formula C33H41NO5 and a molecular weight of 531.69 g/mol. Its IUPAC name is 2-[2-ethyl-4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-(hydroxymethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-(hydroxymethyl)phenyl]acetic acid
PubChem CID91213459
Molecular FormulaC33H41NO5
Molecular Weight531.69 g/mol
Exact Mass531.30
IUPAC Name2-[2-ethyl-4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-(hydroxymethyl)phenyl]acetic acid
SMILESCCc1c(CC(=O)O)ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1CO
InChIInChI=1S/C33H41NO5/c1-2-28-24(22-32(37)38)15-16-29(30(28)23-35)31(36)14-9-19-34-20-17-27(18-21-34)33(39,25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-16,27,31,35-36,39H,2,9,14,17-23H2,1H3,(H,37,38)
InChIKeyWWMPYCHRBJFJDG-UHFFFAOYSA-N
XLogP4.83
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-(hydroxymethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-ethyl-4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-(hydroxymethyl)phenyl]acetic acid (CID 91213459) is 2-[2-ethyl-4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-(hydroxymethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-ethyl-4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-(hydroxymethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-ethyl-4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-(hydroxymethyl)phenyl]acetic acid is CCc1c(CC(=O)O)ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1CO.
What is the InChIKey of 2-[2-ethyl-4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-(hydroxymethyl)phenyl]acetic acid?
The InChIKey is WWMPYCHRBJFJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO5/c1-2-28-24(22-32(37)38)15-16-29(30(28)23-35)31(36)14-9-19-34-20-17-27(18-21-34)33(39,25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-16,27,31,35-36,39H,2,9,14,17-23H2,1H3,(H,37,38).
What are the key properties of 2-[2-ethyl-4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-(hydroxymethyl)phenyl]acetic acid?
2-[2-ethyl-4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-(hydroxymethyl)phenyl]acetic acid has a molecular weight of 531.69 g/mol, XLogP of 4.83, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-(hydroxymethyl)phenyl]acetic acid is sourced from PubChem (CID 91213459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).