ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate

C22H21NO5 — CID 19196728

IUPACethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)COc2c(C)cccc2C)c1
InChIInChI=1S/C22H21NO5/c1-4-26-22(25)18(13-23)11-17-9-6-10-19(12-17)28-20(24)14-27-21-15(2)7-5-8-16(21)3/h5-12H,4,14H2,1-3H3/b18-11+
InChIKeyZVYYCULDOQCWOJ-WOJGMQOQSA-N
MW379.41 g/mol
LogP3.76
Rot. Bonds7

About ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate (PubChem CID 19196728) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate
PubChem CID19196728
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Nameethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)COc2c(C)cccc2C)c1
InChIInChI=1S/C22H21NO5/c1-4-26-22(25)18(13-23)11-17-9-6-10-19(12-17)28-20(24)14-27-21-15(2)7-5-8-16(21)3/h5-12H,4,14H2,1-3H3/b18-11+
InChIKeyZVYYCULDOQCWOJ-WOJGMQOQSA-N
XLogP3.76
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196475
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195053
ethyl (E)-2-cyano-3-[3-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195441
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)acetyl]oxyphenyl]-2-cyanoprop-2-enoate
CID 19196884
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19195097
methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196942
ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195283
ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate
CID 19204004
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate (CID 19196728) is ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cccc(OC(=O)COc2c(C)cccc2C)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate?
The InChIKey is ZVYYCULDOQCWOJ-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H21NO5/c1-4-26-22(25)18(13-23)11-17-9-6-10-19(12-17)28-20(24)14-27-21-15(2)7-5-8-16(21)3/h5-12H,4,14H2,1-3H3/b18-11+.
What are the key properties of ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate has a molecular weight of 379.41 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 19196728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).