ethyl (Z)-3-(4-benzoylphenyl)-2-cyanoprop-2-enoate

C19H15NO3 — CID 59944920

IUPACethyl (Z)-3-(4-benzoylphenyl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H15NO3/c1-2-23-19(22)17(13-20)12-14-8-10-16(11-9-14)18(21)15-6-4-3-5-7-15/h3-12H,2H2,1H3/b17-12-
InChIKeyDIVAXXHWAKTYFD-ATVHPVEESA-N
MW305.33 g/mol
LogP3.39
Rot. Bonds5

About ethyl (Z)-3-(4-benzoylphenyl)-2-cyanoprop-2-enoate

ethyl (Z)-3-(4-benzoylphenyl)-2-cyanoprop-2-enoate (PubChem CID 59944920) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl (Z)-3-(4-benzoylphenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-benzoylphenyl)-2-cyanoprop-2-enoate
PubChem CID59944920
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Nameethyl (Z)-3-(4-benzoylphenyl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H15NO3/c1-2-23-19(22)17(13-20)12-14-8-10-16(11-9-14)18(21)15-6-4-3-5-7-15/h3-12H,2H2,1H3/b17-12-
InChIKeyDIVAXXHWAKTYFD-ATVHPVEESA-N
XLogP3.39
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-(4-benzoylphenyl)-2-cyanoprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-benzoylphenyl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-benzoylphenyl)-2-cyanoprop-2-enoate (CID 59944920) is ethyl (Z)-3-(4-benzoylphenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-benzoylphenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-benzoylphenyl)-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C\c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl (Z)-3-(4-benzoylphenyl)-2-cyanoprop-2-enoate?
The InChIKey is DIVAXXHWAKTYFD-ATVHPVEESA-N. The full InChI is InChI=1S/C19H15NO3/c1-2-23-19(22)17(13-20)12-14-8-10-16(11-9-14)18(21)15-6-4-3-5-7-15/h3-12H,2H2,1H3/b17-12-.
What are the key properties of ethyl (Z)-3-(4-benzoylphenyl)-2-cyanoprop-2-enoate?
ethyl (Z)-3-(4-benzoylphenyl)-2-cyanoprop-2-enoate has a molecular weight of 305.33 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-benzoylphenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 59944920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).