2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate

C22H16N2O4 — CID 2426764

IUPAC2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
SMILESN#C/C(=C\c1ccccc1)C(=O)OCCOC(=O)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C22H16N2O4/c23-15-19(13-17-7-3-1-4-8-17)21(25)27-11-12-28-22(26)20(16-24)14-18-9-5-2-6-10-18/h1-10,13-14H,11-12H2/b19-13+,20-14+
InChIKeyAZTONRAYEPZDKC-IWGRKNQJSA-N
MW372.38 g/mol
LogP3.29
Rot. Bonds7

About 2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate

2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate (PubChem CID 2426764) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
PubChem CID2426764
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
SMILESN#C/C(=C\c1ccccc1)C(=O)OCCOC(=O)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C22H16N2O4/c23-15-19(13-17-7-3-1-4-8-17)21(25)27-11-12-28-22(26)20(16-24)14-18-9-5-2-6-10-18/h1-10,13-14H,11-12H2/b19-13+,20-14+
InChIKeyAZTONRAYEPZDKC-IWGRKNQJSA-N
XLogP3.29
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
CID 78785744
2-(2-oxopyrrolidin-1-yl)ethyl (Z)-2-cyano-3-phenylprop-2-enoate
CID 2408460
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
(4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate
CID 4200264
2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 2623270
[2-oxo-2-(1-phenylethylamino)ethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 6378721
[2-(2-cyanoanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2346093
[2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2369689
[2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
CID 4595087
[(Z)-ethylideneamino] (E)-2-cyano-3-phenylprop-2-enoate
CID 123644224
propyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 139577762
2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007417

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate?
The IUPAC name of 2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate (CID 2426764) is 2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for 2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for 2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate is N#C/C(=C\c1ccccc1)C(=O)OCCOC(=O)/C(C#N)=C/c1ccccc1.
What is the InChIKey of 2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate?
The InChIKey is AZTONRAYEPZDKC-IWGRKNQJSA-N. The full InChI is InChI=1S/C22H16N2O4/c23-15-19(13-17-7-3-1-4-8-17)21(25)27-11-12-28-22(26)20(16-24)14-18-9-5-2-6-10-18/h1-10,13-14H,11-12H2/b19-13+,20-14+.
What are the key properties of 2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate?
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate has a molecular weight of 372.38 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 2426764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).