diethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate

C37H45NO6 — CID 134872458

IUPACdiethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate
SMILESCCOC(=O)C(CC)(C(=O)OCC)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C37H45NO6/c1-4-36(34(40)43-5-2,35(41)44-6-3)29-21-19-28(20-22-29)33(39)18-13-25-38-26-23-32(24-27-38)37(42,30-14-9-7-10-15-30)31-16-11-8-12-17-31/h7-12,14-17,19-22,32,42H,4-6,13,18,23-27H2,1-3H3
InChIKeyLQYFYNPHGLZXOF-UHFFFAOYSA-N
MW599.77 g/mol
LogP6.07
Rot. Bonds14

About diethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate

diethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate (PubChem CID 134872458) has the molecular formula C37H45NO6 and a molecular weight of 599.77 g/mol. Its IUPAC name is diethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate
PubChem CID134872458
Molecular FormulaC37H45NO6
Molecular Weight599.77 g/mol
Exact Mass599.32
IUPAC Namediethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate
SMILESCCOC(=O)C(CC)(C(=O)OCC)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C37H45NO6/c1-4-36(34(40)43-5-2,35(41)44-6-3)29-21-19-28(20-22-29)33(39)18-13-25-38-26-23-32(24-27-38)37(42,30-14-9-7-10-15-30)31-16-11-8-12-17-31/h7-12,14-17,19-22,32,42H,4-6,13,18,23-27H2,1-3H3
InChIKeyLQYFYNPHGLZXOF-UHFFFAOYSA-N
XLogP6.07
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate?
The IUPAC name of diethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate (CID 134872458) is diethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate?
The canonical SMILES for diethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate is CCOC(=O)C(CC)(C(=O)OCC)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of diethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate?
The InChIKey is LQYFYNPHGLZXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO6/c1-4-36(34(40)43-5-2,35(41)44-6-3)29-21-19-28(20-22-29)33(39)18-13-25-38-26-23-32(24-27-38)37(42,30-14-9-7-10-15-30)31-16-11-8-12-17-31/h7-12,14-17,19-22,32,42H,4-6,13,18,23-27H2,1-3H3.
What are the key properties of diethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate?
diethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate has a molecular weight of 599.77 g/mol, XLogP of 6.07, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate is sourced from PubChem (CID 134872458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).