methyl (E)-3-[3-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate

C29H27F2NO3 — CID 10906872

IUPACmethyl (E)-3-[3-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3c(F)cccc3F)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C29H27F2NO3/c1-20(2)29(34)32(24-7-4-6-22(18-24)15-17-28(33)35-3)19-23-12-10-21(11-13-23)14-16-25-26(30)8-5-9-27(25)31/h4-18,20H,19H2,1-3H3/b16-14+,17-15+
InChIKeyLWARFUCVQWIDMJ-YXLFCKQPSA-N
MW475.54 g/mol
LogP6.51
Rot. Bonds8

About methyl (E)-3-[3-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate (PubChem CID 10906872) has the molecular formula C29H27F2NO3 and a molecular weight of 475.54 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
PubChem CID10906872
Molecular FormulaC29H27F2NO3
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Namemethyl (E)-3-[3-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3c(F)cccc3F)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C29H27F2NO3/c1-20(2)29(34)32(24-7-4-6-22(18-24)15-17-28(33)35-3)19-23-12-10-21(11-13-23)14-16-25-26(30)8-5-9-27(25)31/h4-18,20H,19H2,1-3H3/b16-14+,17-15+
InChIKeyLWARFUCVQWIDMJ-YXLFCKQPSA-N
XLogP6.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate (CID 10906872) is methyl (E)-3-[3-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3c(F)cccc3F)cc2)C(=O)C(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The InChIKey is LWARFUCVQWIDMJ-YXLFCKQPSA-N. The full InChI is InChI=1S/C29H27F2NO3/c1-20(2)29(34)32(24-7-4-6-22(18-24)15-17-28(33)35-3)19-23-12-10-21(11-13-23)14-16-25-26(30)8-5-9-27(25)31/h4-18,20H,19H2,1-3H3/b16-14+,17-15+.
What are the key properties of methyl (E)-3-[3-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate has a molecular weight of 475.54 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10906872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).