ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate

C19H16N2O3 — CID 4652314

IUPACethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C19H16N2O3/c1-2-24-19(23)15(12-20)13-21-17-11-7-6-10-16(17)18(22)14-8-4-3-5-9-14/h3-11,13,21H,2H2,1H3
InChIKeyKRLMHVVDVSNSNY-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.30
Rot. Bonds6

About ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate

ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate (PubChem CID 4652314) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
PubChem CID4652314
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Nameethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C19H16N2O3/c1-2-24-19(23)15(12-20)13-21-17-11-7-6-10-16(17)18(22)14-8-4-3-5-9-14/h3-11,13,21H,2H2,1H3
InChIKeyKRLMHVVDVSNSNY-UHFFFAOYSA-N
XLogP3.30
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', '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

diethyl 2-[(2-benzoylanilino)methylidene]propanedioate
CID 45050878
ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate
CID 70628301
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate
CID 75363765
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl 2-[[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 868410
ethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate
CID 26949777
ethyl (E)-3-[2-(2-chlorophenyl)hydrazinyl]-2-cyanoprop-2-enoate
CID 8811329
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate (CID 4652314) is ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=CNc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate?
The InChIKey is KRLMHVVDVSNSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-2-24-19(23)15(12-20)13-21-17-11-7-6-10-16(17)18(22)14-8-4-3-5-9-14/h3-11,13,21H,2H2,1H3.
What are the key properties of ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate?
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate has a molecular weight of 320.35 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate is sourced from PubChem (CID 4652314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).