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

C30H35N3O5 — CID 58964657

IUPACethyl 2-[2-ethyl-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)Oc1ccc(CN(Cc2ncco2)Cc2nc(-c3ccccc3)oc2C)cc1CC
InChIInChI=1S/C30H35N3O5/c1-6-23-17-22(13-14-26(23)38-30(4,5)29(34)35-7-2)18-33(20-27-31-15-16-36-27)19-25-21(3)37-28(32-25)24-11-9-8-10-12-24/h8-17H,6-7,18-20H2,1-5H3
InChIKeyRFGLYELRFXICTR-UHFFFAOYSA-N
MW517.63 g/mol
LogP6.12
Rot. Bonds12

About ethyl 2-[2-ethyl-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-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 58964657) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is ethyl 2-[2-ethyl-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-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate
PubChem CID58964657
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Nameethyl 2-[2-ethyl-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)Oc1ccc(CN(Cc2ncco2)Cc2nc(-c3ccccc3)oc2C)cc1CC
InChIInChI=1S/C30H35N3O5/c1-6-23-17-22(13-14-26(23)38-30(4,5)29(34)35-7-2)18-33(20-27-31-15-16-36-27)19-25-21(3)37-28(32-25)24-11-9-8-10-12-24/h8-17H,6-7,18-20H2,1-5H3
InChIKeyRFGLYELRFXICTR-UHFFFAOYSA-N
XLogP6.12
TPSA90.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-ethyl-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-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate (CID 58964657) is ethyl 2-[2-ethyl-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-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-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)Oc1ccc(CN(Cc2ncco2)Cc2nc(-c3ccccc3)oc2C)cc1CC.
What is the InChIKey of ethyl 2-[2-ethyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-(1,3-oxazol-2-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is RFGLYELRFXICTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-6-23-17-22(13-14-26(23)38-30(4,5)29(34)35-7-2)18-33(20-27-31-15-16-36-27)19-25-21(3)37-28(32-25)24-11-9-8-10-12-24/h8-17H,6-7,18-20H2,1-5H3.
What are the key properties of ethyl 2-[2-ethyl-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-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 517.63 g/mol, XLogP of 6.12, 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-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 58964657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).