methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate

C17H13NO2 — CID 102379772

IUPACmethyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1C#N)c1ccccc1
InChIInChI=1S/C17H13NO2/c1-20-17(19)16(13-7-3-2-4-8-13)11-14-9-5-6-10-15(14)12-18/h2-11H,1H3/b16-11+
InChIKeyFERZWUFJMMPBLY-LFIBNONCSA-N
MW263.30 g/mol
LogP3.27
Rot. Bonds3

About methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate

methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate (PubChem CID 102379772) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate
PubChem CID102379772
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Namemethyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1C#N)c1ccccc1
InChIInChI=1S/C17H13NO2/c1-20-17(19)16(13-7-3-2-4-8-13)11-14-9-5-6-10-15(14)12-18/h2-11H,1H3/b16-11+
InChIKeyFERZWUFJMMPBLY-LFIBNONCSA-N
XLogP3.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.27
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

methyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate
CID 54770772
(2-cyanophenyl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3897545
methyl (E)-3-fluoro-2-phenylprop-2-enoate
CID 10607451
(E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid
CID 21409811
methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate
CID 102281008
methyl 2-phenyl-3-thiophen-2-ylprop-2-enoate
CID 2764285
(E)-3-[5-[(E)-3-methoxy-3-oxo-2-phenylprop-1-enyl]furan-2-yl]-2-phenylprop-2-enoic acid
CID 5386472
methyl (2E)-2-phenylpenta-2,4-dienoate
CID 102389363
methyl 2-phenylpenta-2,4-dienoate
CID 73023142
2-[(Z)-2-bromo-2-phenylethenyl]benzonitrile
CID 10517136
methyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate
CID 10852277
methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate
CID 20519566

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate?
The IUPAC name of methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate (CID 102379772) is methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1C#N)c1ccccc1.
What is the InChIKey of methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate?
The InChIKey is FERZWUFJMMPBLY-LFIBNONCSA-N. The full InChI is InChI=1S/C17H13NO2/c1-20-17(19)16(13-7-3-2-4-8-13)11-14-9-5-6-10-15(14)12-18/h2-11H,1H3/b16-11+.
What are the key properties of methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate?
methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate has a molecular weight of 263.30 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 102379772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).