methyl (E)-2-[(2-cyanophenoxy)methyl]-3-(2-methylphenyl)prop-2-enoate

C19H17NO3 — CID 175667840

IUPACmethyl (E)-2-[(2-cyanophenoxy)methyl]-3-(2-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1C)COc1ccccc1C#N
InChIInChI=1S/C19H17NO3/c1-14-7-3-4-8-15(14)11-17(19(21)22-2)13-23-18-10-6-5-9-16(18)12-20/h3-11H,13H2,1-2H3/b17-11+
InChIKeyATTKGLLZMWNGKP-GZTJUZNOSA-N
MW307.35 g/mol
LogP3.50
Rot. Bonds5

About methyl (E)-2-[(2-cyanophenoxy)methyl]-3-(2-methylphenyl)prop-2-enoate

methyl (E)-2-[(2-cyanophenoxy)methyl]-3-(2-methylphenyl)prop-2-enoate (PubChem CID 175667840) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (E)-2-[(2-cyanophenoxy)methyl]-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2-cyanophenoxy)methyl]-3-(2-methylphenyl)prop-2-enoate
PubChem CID175667840
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Namemethyl (E)-2-[(2-cyanophenoxy)methyl]-3-(2-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1C)COc1ccccc1C#N
InChIInChI=1S/C19H17NO3/c1-14-7-3-4-8-15(14)11-17(19(21)22-2)13-23-18-10-6-5-9-16(18)12-20/h3-11H,13H2,1-2H3/b17-11+
InChIKeyATTKGLLZMWNGKP-GZTJUZNOSA-N
XLogP3.50
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.50
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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Related Compounds

2-(2-cyanophenoxy)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2706739
2-(2-cyanophenoxy)-N-(4,5-dimethoxy-2-methylphenyl)acetamide
CID 42085793
N-tert-butyl-2-(2-cyanophenoxy)acetamide
CID 2565352
2-(3-cyano-2-oxopropoxy)benzonitrile
CID 20617575
2-(2-cyanophenoxy)-N-(4-fluoro-3-methylphenyl)acetamide
CID 62812512
N'-[2-(2-cyanophenoxy)acetyl]-4-(4-methylphenoxy)butanehydrazide
CID 24645668
2-(2-cyanophenoxy)-N-hydroxy-N-methylacetamide
CID 20669597
methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate
CID 102379772
(2,4,6-trimethylphenyl) 2-(2-cyanophenoxy)acetate
CID 8915413
methyl 3-[[2-(2-cyanophenoxy)acetyl]amino]-4-methylbenzoate
CID 7382502
2-[[2-(2-cyanophenoxy)acetyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 9437513
2-(2-cyanophenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 24691899

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2-cyanophenoxy)methyl]-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-[(2-cyanophenoxy)methyl]-3-(2-methylphenyl)prop-2-enoate (CID 175667840) is methyl (E)-2-[(2-cyanophenoxy)methyl]-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2-cyanophenoxy)methyl]-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-[(2-cyanophenoxy)methyl]-3-(2-methylphenyl)prop-2-enoate is COC(=O)/C(=C/c1ccccc1C)COc1ccccc1C#N.
What is the InChIKey of methyl (E)-2-[(2-cyanophenoxy)methyl]-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is ATTKGLLZMWNGKP-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H17NO3/c1-14-7-3-4-8-15(14)11-17(19(21)22-2)13-23-18-10-6-5-9-16(18)12-20/h3-11H,13H2,1-2H3/b17-11+.
What are the key properties of methyl (E)-2-[(2-cyanophenoxy)methyl]-3-(2-methylphenyl)prop-2-enoate?
methyl (E)-2-[(2-cyanophenoxy)methyl]-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 307.35 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2-cyanophenoxy)methyl]-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 175667840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).