(2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

C20H16N2O3 — CID 8884747

IUPAC(2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)OCc2ccccc2C#N)cc1
InChIInChI=1S/C20H16N2O3/c1-2-24-19-9-7-15(8-10-19)11-18(13-22)20(23)25-14-17-6-4-3-5-16(17)12-21/h3-11H,2,14H2,1H3/b18-11+
InChIKeyHHWZBDWBOAJCGS-WOJGMQOQSA-N
MW332.36 g/mol
LogP3.61
Rot. Bonds6

About (2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

(2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 8884747) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is (2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID8884747
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name(2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)OCc2ccccc2C#N)cc1
InChIInChI=1S/C20H16N2O3/c1-2-24-19-9-7-15(8-10-19)11-18(13-22)20(23)25-14-17-6-4-3-5-16(17)12-21/h3-11H,2,14H2,1H3/b18-11+
InChIKeyHHWZBDWBOAJCGS-WOJGMQOQSA-N
XLogP3.61
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381952
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
(5-chloro-2-methoxyphenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8740163
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884730
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
[2-(4-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884482
[2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884498
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 19174952
ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 1105513
4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 3819103
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880390

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of (2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (CID 8884747) is (2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C(\C#N)C(=O)OCc2ccccc2C#N)cc1.
What is the InChIKey of (2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is HHWZBDWBOAJCGS-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-2-24-19-9-7-15(8-10-19)11-18(13-22)20(23)25-14-17-6-4-3-5-16(17)12-21/h3-11H,2,14H2,1H3/b18-11+.
What are the key properties of (2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
(2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 332.36 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8884747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).