[2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate

C19H13N3O3 — CID 4595087

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
SMILESN#CC(=Cc1ccccc1)C(=O)OCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C19H13N3O3/c20-11-15-8-4-5-9-17(15)22-18(23)13-25-19(24)16(12-21)10-14-6-2-1-3-7-14/h1-10H,13H2,(H,22,23)
InChIKeyGDDOPFPHONUIFF-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.65
Rot. Bonds5

About [2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate

[2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate (PubChem CID 4595087) has the molecular formula C19H13N3O3 and a molecular weight of 331.33 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
PubChem CID4595087
Molecular FormulaC19H13N3O3
Molecular Weight331.33 g/mol
Exact Mass331.10
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
SMILESN#CC(=Cc1ccccc1)C(=O)OCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C19H13N3O3/c20-11-15-8-4-5-9-17(15)22-18(23)13-25-19(24)16(12-21)10-14-6-2-1-3-7-14/h1-10H,13H2,(H,22,23)
InChIKeyGDDOPFPHONUIFF-UHFFFAOYSA-N
XLogP2.65
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
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-(2-cyanoanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2346093
dimethyl 2-[[2-[(Z)-2-cyano-3-phenylprop-2-enoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2375601
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2407192
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
CID 4107951
[2-(2-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018695
[2-(2-ethylanilino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990594
methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2516666
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990582
[2-oxo-2-(1-phenylethylamino)ethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 6378721
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506245
[2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504512

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate (CID 4595087) is [2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate is N#CC(=Cc1ccccc1)C(=O)OCC(=O)Nc1ccccc1C#N.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate?
The InChIKey is GDDOPFPHONUIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3/c20-11-15-8-4-5-9-17(15)22-18(23)13-25-19(24)16(12-21)10-14-6-2-1-3-7-14/h1-10H,13H2,(H,22,23).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate?
[2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate has a molecular weight of 331.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 4595087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).