methyl (E)-3-[3-[2-methylpropanoyl-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

C28H26F3NO4 — CID 10918067

IUPACmethyl (E)-3-[3-[2-methylpropanoyl-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC(F)(F)F)c3)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C28H26F3NO4/c1-19(2)27(34)32(24-8-4-6-20(16-24)12-15-26(33)35-3)18-21-10-13-22(14-11-21)23-7-5-9-25(17-23)36-28(29,30)31/h4-17,19H,18H2,1-3H3/b15-12+
InChIKeyFDARBBPLFIYOQU-NTCAYCPXSA-N
MW497.51 g/mol
LogP6.63
Rot. Bonds8

About methyl (E)-3-[3-[2-methylpropanoyl-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[2-methylpropanoyl-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 10918067) has the molecular formula C28H26F3NO4 and a molecular weight of 497.51 g/mol. Its IUPAC name is methyl (E)-3-[3-[2-methylpropanoyl-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[2-methylpropanoyl-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID10918067
Molecular FormulaC28H26F3NO4
Molecular Weight497.51 g/mol
Exact Mass497.18
IUPAC Namemethyl (E)-3-[3-[2-methylpropanoyl-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC(F)(F)F)c3)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C28H26F3NO4/c1-19(2)27(34)32(24-8-4-6-20(16-24)12-15-26(33)35-3)18-21-10-13-22(14-11-21)23-7-5-9-25(17-23)36-28(29,30)31/h4-17,19H,18H2,1-3H3/b15-12+
InChIKeyFDARBBPLFIYOQU-NTCAYCPXSA-N
XLogP6.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[2-methylpropanoyl-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[2-methylpropanoyl-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 10918067) is methyl (E)-3-[3-[2-methylpropanoyl-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[2-methylpropanoyl-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[2-methylpropanoyl-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC(F)(F)F)c3)cc2)C(=O)C(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[2-methylpropanoyl-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is FDARBBPLFIYOQU-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H26F3NO4/c1-19(2)27(34)32(24-8-4-6-20(16-24)12-15-26(33)35-3)18-21-10-13-22(14-11-21)23-7-5-9-25(17-23)36-28(29,30)31/h4-17,19H,18H2,1-3H3/b15-12+.
What are the key properties of methyl (E)-3-[3-[2-methylpropanoyl-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[2-methylpropanoyl-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 497.51 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[2-methylpropanoyl-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10918067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).