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

C35H43NO5 — CID 134918623

IUPACethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-(hydroxymethyl)butanoate
SMILESCCOC(=O)C(CC)(CO)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C35H43NO5/c1-3-34(26-37,33(39)41-4-2)28-19-17-27(18-20-28)32(38)16-11-23-36-24-21-31(22-25-36)35(40,29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-15,17-20,31,37,40H,3-4,11,16,21-26H2,1-2H3
InChIKeyJPBSMNPKUXHPRB-UHFFFAOYSA-N
MW557.73 g/mol
LogP5.50
Rot. Bonds13

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

ethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-(hydroxymethyl)butanoate (PubChem CID 134918623) has the molecular formula C35H43NO5 and a molecular weight of 557.73 g/mol. Its IUPAC name is ethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-(hydroxymethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-(hydroxymethyl)butanoate
PubChem CID134918623
Molecular FormulaC35H43NO5
Molecular Weight557.73 g/mol
Exact Mass557.31
IUPAC Nameethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-(hydroxymethyl)butanoate
SMILESCCOC(=O)C(CC)(CO)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C35H43NO5/c1-3-34(26-37,33(39)41-4-2)28-19-17-27(18-20-28)32(38)16-11-23-36-24-21-31(22-25-36)35(40,29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-15,17-20,31,37,40H,3-4,11,16,21-26H2,1-2H3
InChIKeyJPBSMNPKUXHPRB-UHFFFAOYSA-N
XLogP5.50
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.73
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-(hydroxymethyl)butanoate with MolForge

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Related Compounds

diethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate
CID 134872458
1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane
CID 143205011
2-[2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]phenyl]acetic acid
CID 22340593
O-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate
CID 139675543
4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propan-2-ylphenyl)butan-1-ol;4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propan-2-ylphenyl)butan-1-one
CID 157213890
(1-butylazepan-4-yl)-diphenylmethanol
CID 21135914
2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid
CID 141260303
[1-[4-(4-tert-butylphenyl)butyl]piperidin-4-yl]-diphenylmethanol;1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoic acid;methyl 4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoate
CID 159934923
2-[4-[4-(4-benzhydrylpiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid
CID 20572775
2-[3-[5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxopentyl]-2,4-dimethylphenyl]acetic acid
CID 91399798
ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate
CID 14407134
5-[4-[hydroxy-bis(4-methylphenyl)methyl]piperidin-1-yl]-N,N-dimethylpentanamide
CID 19992273

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-(hydroxymethyl)butanoate?
The IUPAC name of ethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-(hydroxymethyl)butanoate (CID 134918623) is ethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-(hydroxymethyl)butanoate.
What is the SMILES notation for ethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-(hydroxymethyl)butanoate?
The canonical SMILES for ethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-(hydroxymethyl)butanoate is CCOC(=O)C(CC)(CO)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-(hydroxymethyl)butanoate?
The InChIKey is JPBSMNPKUXHPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NO5/c1-3-34(26-37,33(39)41-4-2)28-19-17-27(18-20-28)32(38)16-11-23-36-24-21-31(22-25-36)35(40,29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-15,17-20,31,37,40H,3-4,11,16,21-26H2,1-2H3.
What are the key properties of ethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-(hydroxymethyl)butanoate?
ethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-(hydroxymethyl)butanoate has a molecular weight of 557.73 g/mol, XLogP of 5.50, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-(hydroxymethyl)butanoate is sourced from PubChem (CID 134918623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).