ethyl 2-[2-ethyl-6-methyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate

C31H37N3O5 — CID 58964683

IUPACethyl 2-[2-ethyl-6-methyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CN(Cc2ncco2)Cc2nc(-c3ccccc3)oc2C)cc1CC
InChIInChI=1S/C31H37N3O5/c1-7-24-17-23(16-21(3)28(24)39-31(5,6)30(35)36-8-2)18-34(20-27-32-14-15-37-27)19-26-22(4)38-29(33-26)25-12-10-9-11-13-25/h9-17H,7-8,18-20H2,1-6H3
InChIKeyQNRGPVOGBVGEPF-UHFFFAOYSA-N
MW531.65 g/mol
LogP6.43
Rot. Bonds12

About ethyl 2-[2-ethyl-6-methyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate

ethyl 2-[2-ethyl-6-methyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 58964683) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is ethyl 2-[2-ethyl-6-methyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-ethyl-6-methyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate
PubChem CID58964683
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Nameethyl 2-[2-ethyl-6-methyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CN(Cc2ncco2)Cc2nc(-c3ccccc3)oc2C)cc1CC
InChIInChI=1S/C31H37N3O5/c1-7-24-17-23(16-21(3)28(24)39-31(5,6)30(35)36-8-2)18-34(20-27-32-14-15-37-27)19-26-22(4)38-29(33-26)25-12-10-9-11-13-25/h9-17H,7-8,18-20H2,1-6H3
InChIKeyQNRGPVOGBVGEPF-UHFFFAOYSA-N
XLogP6.43
TPSA90.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-ethyl-6-methyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-ethyl-6-methyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-ethyl-6-methyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate (CID 58964683) is ethyl 2-[2-ethyl-6-methyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-ethyl-6-methyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-ethyl-6-methyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1c(C)cc(CN(Cc2ncco2)Cc2nc(-c3ccccc3)oc2C)cc1CC.
What is the InChIKey of ethyl 2-[2-ethyl-6-methyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is QNRGPVOGBVGEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-7-24-17-23(16-21(3)28(24)39-31(5,6)30(35)36-8-2)18-34(20-27-32-14-15-37-27)19-26-22(4)38-29(33-26)25-12-10-9-11-13-25/h9-17H,7-8,18-20H2,1-6H3.
What are the key properties of ethyl 2-[2-ethyl-6-methyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate?
ethyl 2-[2-ethyl-6-methyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 531.65 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-ethyl-6-methyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 58964683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).