methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-(2-fluoro-5-methylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxypropanoate

C37H35F4NO3 — CID 166722761

IUPACmethyl 2-[[3-[(E)-2-[3-[3-[(E)-2-(2-fluoro-5-methylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NCc1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3cccc(/C=C/c4cc(C)ccc4F)c3C)c2C)c1
InChIInChI=1S/C37H35F4NO3/c1-23-11-18-34(38)30(19-23)16-14-28-8-6-10-32(25(28)3)31-9-5-7-27(24(31)2)13-15-29-20-26(12-17-33(29)37(39,40)41)21-42-35(22-43)36(44)45-4/h5-20,35,42-43H,21-22H2,1-4H3/b15-13+,16-14+
InChIKeyLGCCYJXEPKFLNI-WXUKJITCSA-N
MW617.68 g/mol
LogP8.40
Rot. Bonds10

About methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-(2-fluoro-5-methylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxypropanoate

methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-(2-fluoro-5-methylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxypropanoate (PubChem CID 166722761) has the molecular formula C37H35F4NO3 and a molecular weight of 617.68 g/mol. Its IUPAC name is methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-(2-fluoro-5-methylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(E)-2-[3-[3-[(E)-2-(2-fluoro-5-methylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxypropanoate
PubChem CID166722761
Molecular FormulaC37H35F4NO3
Molecular Weight617.68 g/mol
Exact Mass617.26
IUPAC Namemethyl 2-[[3-[(E)-2-[3-[3-[(E)-2-(2-fluoro-5-methylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NCc1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3cccc(/C=C/c4cc(C)ccc4F)c3C)c2C)c1
InChIInChI=1S/C37H35F4NO3/c1-23-11-18-34(38)30(19-23)16-14-28-8-6-10-32(25(28)3)31-9-5-7-27(24(31)2)13-15-29-20-26(12-17-33(29)37(39,40)41)21-42-35(22-43)36(44)45-4/h5-20,35,42-43H,21-22H2,1-4H3/b15-13+,16-14+
InChIKeyLGCCYJXEPKFLNI-WXUKJITCSA-N
XLogP8.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-(2-fluoro-5-methylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-(2-fluoro-5-methylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-(2-fluoro-5-methylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxypropanoate (CID 166722761) is methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-(2-fluoro-5-methylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-(2-fluoro-5-methylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-(2-fluoro-5-methylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxypropanoate is COC(=O)C(CO)NCc1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3cccc(/C=C/c4cc(C)ccc4F)c3C)c2C)c1.
What is the InChIKey of methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-(2-fluoro-5-methylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxypropanoate?
The InChIKey is LGCCYJXEPKFLNI-WXUKJITCSA-N. The full InChI is InChI=1S/C37H35F4NO3/c1-23-11-18-34(38)30(19-23)16-14-28-8-6-10-32(25(28)3)31-9-5-7-27(24(31)2)13-15-29-20-26(12-17-33(29)37(39,40)41)21-42-35(22-43)36(44)45-4/h5-20,35,42-43H,21-22H2,1-4H3/b15-13+,16-14+.
What are the key properties of methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-(2-fluoro-5-methylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxypropanoate?
methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-(2-fluoro-5-methylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxypropanoate has a molecular weight of 617.68 g/mol, XLogP of 8.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(E)-2-[3-[3-[(E)-2-(2-fluoro-5-methylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxypropanoate is sourced from PubChem (CID 166722761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).