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

C29H28FNO3 — CID 10366850

IUPACmethyl (E)-3-[3-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3F)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C29H28FNO3/c1-21(2)29(33)31(26-9-6-7-23(19-26)16-18-28(32)34-3)20-24-13-11-22(12-14-24)15-17-25-8-4-5-10-27(25)30/h4-19,21H,20H2,1-3H3/b17-15+,18-16+
InChIKeyOSGNEERXKABAEG-YTEMWHBBSA-N
MW457.55 g/mol
LogP6.37
Rot. Bonds8

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

methyl (E)-3-[3-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate (PubChem CID 10366850) has the molecular formula C29H28FNO3 and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
PubChem CID10366850
Molecular FormulaC29H28FNO3
Molecular Weight457.55 g/mol
Exact Mass457.21
IUPAC Namemethyl (E)-3-[3-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3F)cc2)C(=O)C(C)C)c1
InChIInChI=1S/C29H28FNO3/c1-21(2)29(33)31(26-9-6-7-23(19-26)16-18-28(32)34-3)20-24-13-11-22(12-14-24)15-17-25-8-4-5-10-27(25)30/h4-19,21H,20H2,1-3H3/b17-15+,18-16+
InChIKeyOSGNEERXKABAEG-YTEMWHBBSA-N
XLogP6.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.37
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'}

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Related Compounds

Fexaramine
CID 5326713
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3,4-difluorophenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10005757
methyl (E)-3-[3-[2-methylpropanoyl-[[4-(4-methylsulfanylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10027247
(E)-3-[3-(Cyclohexanecarbonyl-{4-[(E)-2-(2-fluoro-phenyl)-vinyl]-benzyl}-amino)-phenyl]-acrylic acid methyl ester
CID 10097386
Fexarene
CID 10206024
methyl (E)-3-[3-[[4-(3-chlorophenyl)phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 10321416
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-methylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10885149
(E)-3-[3-({4-[(E)-2-(3-Fluoro-phenyl)-vinyl]-benzyl}-isobutyryl-amino)-phenyl]-acrylic acid methyl ester
CID 11037825
(E)-3-[4-({Cyclohexanecarbonyl-[3-((E)-2-methoxycarbonyl-vinyl)-phenyl]-amino}-methyl)-phenyl]-acrylic acid
CID 11059371
(E)-3-[3-(Cyclohexanecarbonyl-{4-[(E)-2-(3-fluoro-phenyl)-vinyl]-benzyl}-amino)-phenyl]-acrylic acid methyl ester
CID 11733774
methyl (E)-3-[3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 10255620
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 10479213

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate (CID 10366850) is methyl (E)-3-[3-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3F)cc2)C(=O)C(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
The InChIKey is OSGNEERXKABAEG-YTEMWHBBSA-N. The full InChI is InChI=1S/C29H28FNO3/c1-21(2)29(33)31(26-9-6-7-23(19-26)16-18-28(32)34-3)20-24-13-11-22(12-14-24)15-17-25-8-4-5-10-27(25)30/h4-19,21H,20H2,1-3H3/b17-15+,18-16+.
What are the key properties of methyl (E)-3-[3-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate has a molecular weight of 457.55 g/mol, XLogP of 6.37, 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-fluorophenyl)ethenyl]phenyl]methyl-(2-methylpropanoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10366850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).