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

C19H15NO3 — CID 59920535

IUPACethyl 3-(4-benzoylphenyl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(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
InChIKeyDIVAXXHWAKTYFD-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.39
Rot. Bonds5

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

ethyl 3-(4-benzoylphenyl)-2-cyanoprop-2-enoate (PubChem CID 59920535) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl 3-(4-benzoylphenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-benzoylphenyl)-2-cyanoprop-2-enoate
PubChem CID59920535
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Nameethyl 3-(4-benzoylphenyl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(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
InChIKeyDIVAXXHWAKTYFD-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-benzoylphenyl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-(4-benzoylphenyl)-2-cyanoprop-2-enoate (CID 59920535) is ethyl 3-(4-benzoylphenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-(4-benzoylphenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-(4-benzoylphenyl)-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=Cc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl 3-(4-benzoylphenyl)-2-cyanoprop-2-enoate?
The InChIKey is DIVAXXHWAKTYFD-UHFFFAOYSA-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.
What are the key properties of ethyl 3-(4-benzoylphenyl)-2-cyanoprop-2-enoate?
ethyl 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 3-(4-benzoylphenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 59920535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).