methyl 2-[5-[2-cyano-2-(3-cyanophenyl)ethenyl]furan-2-yl]benzoate

C22H14N2O3 — CID 5110877

IUPACmethyl 2-[5-[2-cyano-2-(3-cyanophenyl)ethenyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C=C(C#N)c2cccc(C#N)c2)o1
InChIInChI=1S/C22H14N2O3/c1-26-22(25)20-8-3-2-7-19(20)21-10-9-18(27-21)12-17(14-24)16-6-4-5-15(11-16)13-23/h2-12H,1H3
InChIKeyMPLQLMYYQNXWTL-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.67
Rot. Bonds4

About methyl 2-[5-[2-cyano-2-(3-cyanophenyl)ethenyl]furan-2-yl]benzoate

methyl 2-[5-[2-cyano-2-(3-cyanophenyl)ethenyl]furan-2-yl]benzoate (PubChem CID 5110877) has the molecular formula C22H14N2O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is methyl 2-[5-[2-cyano-2-(3-cyanophenyl)ethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[2-cyano-2-(3-cyanophenyl)ethenyl]furan-2-yl]benzoate
PubChem CID5110877
Molecular FormulaC22H14N2O3
Molecular Weight354.37 g/mol
Exact Mass354.10
IUPAC Namemethyl 2-[5-[2-cyano-2-(3-cyanophenyl)ethenyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C=C(C#N)c2cccc(C#N)c2)o1
InChIInChI=1S/C22H14N2O3/c1-26-22(25)20-8-3-2-7-19(20)21-10-9-18(27-21)12-17(14-24)16-6-4-5-15(11-16)13-23/h2-12H,1H3
InChIKeyMPLQLMYYQNXWTL-UHFFFAOYSA-N
XLogP4.67
TPSA87.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[5-[2-cyano-2-(3-cyanophenyl)ethenyl]furan-2-yl]benzoate 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 methyl 2-[5-[2-cyano-2-(3-cyanophenyl)ethenyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[2-cyano-2-(3-cyanophenyl)ethenyl]furan-2-yl]benzoate (CID 5110877) is methyl 2-[5-[2-cyano-2-(3-cyanophenyl)ethenyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[2-cyano-2-(3-cyanophenyl)ethenyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[2-cyano-2-(3-cyanophenyl)ethenyl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(C=C(C#N)c2cccc(C#N)c2)o1.
What is the InChIKey of methyl 2-[5-[2-cyano-2-(3-cyanophenyl)ethenyl]furan-2-yl]benzoate?
The InChIKey is MPLQLMYYQNXWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O3/c1-26-22(25)20-8-3-2-7-19(20)21-10-9-18(27-21)12-17(14-24)16-6-4-5-15(11-16)13-23/h2-12H,1H3.
What are the key properties of methyl 2-[5-[2-cyano-2-(3-cyanophenyl)ethenyl]furan-2-yl]benzoate?
methyl 2-[5-[2-cyano-2-(3-cyanophenyl)ethenyl]furan-2-yl]benzoate has a molecular weight of 354.37 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-cyano-2-(3-cyanophenyl)ethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 5110877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).