ethyl 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoate

C28H35F3N2O5 — CID 68869663

IUPACethyl 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(C)(Cc1ccc(OCCC2CN(Cc3ccc(C(F)(F)F)cc3)C(=O)N2C)cc1)OCC
InChIInChI=1S/C28H35F3N2O5/c1-5-36-25(34)27(3,38-6-2)17-20-9-13-24(14-10-20)37-16-15-23-19-33(26(35)32(23)4)18-21-7-11-22(12-8-21)28(29,30)31/h7-14,23H,5-6,15-19H2,1-4H3
InChIKeyCVDWALBOAOSCPO-UHFFFAOYSA-N
MW536.59 g/mol
LogP5.31
Rot. Bonds12

About ethyl 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoate

ethyl 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoate (PubChem CID 68869663) has the molecular formula C28H35F3N2O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is ethyl 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoate
PubChem CID68869663
Molecular FormulaC28H35F3N2O5
Molecular Weight536.59 g/mol
Exact Mass536.25
IUPAC Nameethyl 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(C)(Cc1ccc(OCCC2CN(Cc3ccc(C(F)(F)F)cc3)C(=O)N2C)cc1)OCC
InChIInChI=1S/C28H35F3N2O5/c1-5-36-25(34)27(3,38-6-2)17-20-9-13-24(14-10-20)37-16-15-23-19-33(26(35)32(23)4)18-21-7-11-22(12-8-21)28(29,30)31/h7-14,23H,5-6,15-19H2,1-4H3
InChIKeyCVDWALBOAOSCPO-UHFFFAOYSA-N
XLogP5.31
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoate (CID 68869663) is ethyl 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoate is CCOC(=O)C(C)(Cc1ccc(OCCC2CN(Cc3ccc(C(F)(F)F)cc3)C(=O)N2C)cc1)OCC.
What is the InChIKey of ethyl 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoate?
The InChIKey is CVDWALBOAOSCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N2O5/c1-5-36-25(34)27(3,38-6-2)17-20-9-13-24(14-10-20)37-16-15-23-19-33(26(35)32(23)4)18-21-7-11-22(12-8-21)28(29,30)31/h7-14,23H,5-6,15-19H2,1-4H3.
What are the key properties of ethyl 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoate?
ethyl 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoate has a molecular weight of 536.59 g/mol, XLogP of 5.31, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-2-methyl-3-[4-[2-[3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 68869663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).