[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate

C21H16N2O4 — CID 19227358

IUPAC[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C(\C#N)C(=O)Oc1ccc(/C=C\C#N)cc1OC
InChIInChI=1S/C21H16N2O4/c1-25-18-8-4-3-7-16(18)13-17(14-23)21(24)27-19-10-9-15(6-5-11-22)12-20(19)26-2/h3-10,12-13H,1-2H3/b6-5-,17-13+
InChIKeyXYAKFTRJSRHRTC-NWMFCFKGSA-N
MW360.37 g/mol
LogP3.75
Rot. Bonds6

About [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate

[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 19227358) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID19227358
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C(\C#N)C(=O)Oc1ccc(/C=C\C#N)cc1OC
InChIInChI=1S/C21H16N2O4/c1-25-18-8-4-3-7-16(18)13-17(14-23)21(24)27-19-10-9-15(6-5-11-22)12-20(19)26-2/h3-10,12-13H,1-2H3/b6-5-,17-13+
InChIKeyXYAKFTRJSRHRTC-NWMFCFKGSA-N
XLogP3.75
TPSA92.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.75
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

(2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 19175841
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206857
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19226532
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226223
methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
CID 796992
potassium (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 19205389
(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 6993290
ethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19172336
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-phenoxybutanoate
CID 19228110
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 19178266
methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate
CID 1180283

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate (CID 19227358) is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/C=C(\C#N)C(=O)Oc1ccc(/C=C\C#N)cc1OC.
What is the InChIKey of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is XYAKFTRJSRHRTC-NWMFCFKGSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-25-18-8-4-3-7-16(18)13-17(14-23)21(24)27-19-10-9-15(6-5-11-22)12-20(19)26-2/h3-10,12-13H,1-2H3/b6-5-,17-13+.
What are the key properties of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate?
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 360.37 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19227358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).