methyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate

C31H37NO6 — CID 166530000

IUPACmethyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate
SMILESCCCc1ccc(CCc2[nH]c(OC[C@H]3CCCCO3)cc(=O)c2-c2ccc(OCC(=O)OC)cc2)cc1
InChIInChI=1S/C31H37NO6/c1-3-6-22-8-10-23(11-9-22)12-17-27-31(24-13-15-25(16-14-24)37-21-30(34)35-2)28(33)19-29(32-27)38-20-26-7-4-5-18-36-26/h8-11,13-16,19,26H,3-7,12,17-18,20-21H2,1-2H3,(H,32,33)/t26-/m1/s1
InChIKeyCXEPRRSRMGLBRV-AREMUKBSSA-N
MW519.64 g/mol
LogP5.28
Rot. Bonds12

About methyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate

methyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate (PubChem CID 166530000) has the molecular formula C31H37NO6 and a molecular weight of 519.64 g/mol. Its IUPAC name is methyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate
PubChem CID166530000
Molecular FormulaC31H37NO6
Molecular Weight519.64 g/mol
Exact Mass519.26
IUPAC Namemethyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate
SMILESCCCc1ccc(CCc2[nH]c(OC[C@H]3CCCCO3)cc(=O)c2-c2ccc(OCC(=O)OC)cc2)cc1
InChIInChI=1S/C31H37NO6/c1-3-6-22-8-10-23(11-9-22)12-17-27-31(24-13-15-25(16-14-24)37-21-30(34)35-2)28(33)19-29(32-27)38-20-26-7-4-5-18-36-26/h8-11,13-16,19,26H,3-7,12,17-18,20-21H2,1-2H3,(H,32,33)/t26-/m1/s1
InChIKeyCXEPRRSRMGLBRV-AREMUKBSSA-N
XLogP5.28
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate (CID 166530000) is methyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate is CCCc1ccc(CCc2[nH]c(OC[C@H]3CCCCO3)cc(=O)c2-c2ccc(OCC(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate?
The InChIKey is CXEPRRSRMGLBRV-AREMUKBSSA-N. The full InChI is InChI=1S/C31H37NO6/c1-3-6-22-8-10-23(11-9-22)12-17-27-31(24-13-15-25(16-14-24)37-21-30(34)35-2)28(33)19-29(32-27)38-20-26-7-4-5-18-36-26/h8-11,13-16,19,26H,3-7,12,17-18,20-21H2,1-2H3,(H,32,33)/t26-/m1/s1.
What are the key properties of methyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate?
methyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate has a molecular weight of 519.64 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate is sourced from PubChem (CID 166530000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).