methyl 2-cyano-4-oxo-3,4-diphenylbut-2-enoate

C18H13NO3 — CID 73177759

IUPACmethyl 2-cyano-4-oxo-3,4-diphenylbut-2-enoate
SMILESCOC(=O)C(C#N)=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H13NO3/c1-22-18(21)15(12-19)16(13-8-4-2-5-9-13)17(20)14-10-6-3-7-11-14/h2-11H,1H3
InChIKeyMXPVUECBCIKWIG-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.02
Rot. Bonds4

About methyl 2-cyano-4-oxo-3,4-diphenylbut-2-enoate

methyl 2-cyano-4-oxo-3,4-diphenylbut-2-enoate (PubChem CID 73177759) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl 2-cyano-4-oxo-3,4-diphenylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-oxo-3,4-diphenylbut-2-enoate
PubChem CID73177759
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Namemethyl 2-cyano-4-oxo-3,4-diphenylbut-2-enoate
SMILESCOC(=O)C(C#N)=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H13NO3/c1-22-18(21)15(12-19)16(13-8-4-2-5-9-13)17(20)14-10-6-3-7-11-14/h2-11H,1H3
InChIKeyMXPVUECBCIKWIG-UHFFFAOYSA-N
XLogP3.02
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.02
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 methyl 2-cyano-4-oxo-3,4-diphenylbut-2-enoate?
The IUPAC name of methyl 2-cyano-4-oxo-3,4-diphenylbut-2-enoate (CID 73177759) is methyl 2-cyano-4-oxo-3,4-diphenylbut-2-enoate.
What is the SMILES notation for methyl 2-cyano-4-oxo-3,4-diphenylbut-2-enoate?
The canonical SMILES for methyl 2-cyano-4-oxo-3,4-diphenylbut-2-enoate is COC(=O)C(C#N)=C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-cyano-4-oxo-3,4-diphenylbut-2-enoate?
The InChIKey is MXPVUECBCIKWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3/c1-22-18(21)15(12-19)16(13-8-4-2-5-9-13)17(20)14-10-6-3-7-11-14/h2-11H,1H3.
What are the key properties of methyl 2-cyano-4-oxo-3,4-diphenylbut-2-enoate?
methyl 2-cyano-4-oxo-3,4-diphenylbut-2-enoate has a molecular weight of 291.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-oxo-3,4-diphenylbut-2-enoate is sourced from PubChem (CID 73177759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).