methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-[5-formyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoate

C39H35F6NO4 — CID 166890827

IUPACmethyl 2-[[3-[(E)-2-[3-[3-[(E)-2-[5-formyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(CO)NCc1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3cccc(/C=C/c4cc(C=O)ccc4C(F)(F)F)c3C)c2C)c1
InChIInChI=1S/C39H35F6NO4/c1-24-28(13-15-30-19-26(11-17-34(30)38(40,41)42)21-46-37(3,23-48)36(49)50-4)7-5-9-32(24)33-10-6-8-29(25(33)2)14-16-31-20-27(22-47)12-18-35(31)39(43,44)45/h5-20,22,46,48H,21,23H2,1-4H3/b15-13+,16-14+
InChIKeyZPWSGQNYUPMJQH-WXUKJITCSA-N
MW695.70 g/mol
LogP9.17
Rot. Bonds11

About methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-[5-formyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoate

methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-[5-formyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoate (PubChem CID 166890827) has the molecular formula C39H35F6NO4 and a molecular weight of 695.70 g/mol. Its IUPAC name is methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-[5-formyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(E)-2-[3-[3-[(E)-2-[5-formyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoate
PubChem CID166890827
Molecular FormulaC39H35F6NO4
Molecular Weight695.70 g/mol
Exact Mass695.25
IUPAC Namemethyl 2-[[3-[(E)-2-[3-[3-[(E)-2-[5-formyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(CO)NCc1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3cccc(/C=C/c4cc(C=O)ccc4C(F)(F)F)c3C)c2C)c1
InChIInChI=1S/C39H35F6NO4/c1-24-28(13-15-30-19-26(11-17-34(30)38(40,41)42)21-46-37(3,23-48)36(49)50-4)7-5-9-32(24)33-10-6-8-29(25(33)2)14-16-31-20-27(22-47)12-18-35(31)39(43,44)45/h5-20,22,46,48H,21,23H2,1-4H3/b15-13+,16-14+
InChIKeyZPWSGQNYUPMJQH-WXUKJITCSA-N
XLogP9.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.70
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-[5-formyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-[5-formyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-[5-formyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoate (CID 166890827) is methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-[5-formyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-[5-formyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-[5-formyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoate is COC(=O)C(C)(CO)NCc1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3cccc(/C=C/c4cc(C=O)ccc4C(F)(F)F)c3C)c2C)c1.
What is the InChIKey of methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-[5-formyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoate?
The InChIKey is ZPWSGQNYUPMJQH-WXUKJITCSA-N. The full InChI is InChI=1S/C39H35F6NO4/c1-24-28(13-15-30-19-26(11-17-34(30)38(40,41)42)21-46-37(3,23-48)36(49)50-4)7-5-9-32(24)33-10-6-8-29(25(33)2)14-16-31-20-27(22-47)12-18-35(31)39(43,44)45/h5-20,22,46,48H,21,23H2,1-4H3/b15-13+,16-14+.
What are the key properties of methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-[5-formyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoate?
methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-[5-formyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoate has a molecular weight of 695.70 g/mol, XLogP of 9.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-[5-formyl-2-(trifluoromethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 166890827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).