ethyl 2-cyano-2-(2,6-diphenylpyran-4-ylidene)acetate

C22H17NO3 — CID 34056204

IUPACethyl 2-cyano-2-(2,6-diphenylpyran-4-ylidene)acetate
SMILESCCOC(=O)C(C#N)=C1C=C(c2ccccc2)OC(c2ccccc2)=C1
InChIInChI=1S/C22H17NO3/c1-2-25-22(24)19(15-23)18-13-20(16-9-5-3-6-10-16)26-21(14-18)17-11-7-4-8-12-17/h3-14H,2H2,1H3
InChIKeyHIOHOLMWPFMCNR-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.48
Rot. Bonds4

About ethyl 2-cyano-2-(2,6-diphenylpyran-4-ylidene)acetate

ethyl 2-cyano-2-(2,6-diphenylpyran-4-ylidene)acetate (PubChem CID 34056204) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is ethyl 2-cyano-2-(2,6-diphenylpyran-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(2,6-diphenylpyran-4-ylidene)acetate
PubChem CID34056204
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Nameethyl 2-cyano-2-(2,6-diphenylpyran-4-ylidene)acetate
SMILESCCOC(=O)C(C#N)=C1C=C(c2ccccc2)OC(c2ccccc2)=C1
InChIInChI=1S/C22H17NO3/c1-2-25-22(24)19(15-23)18-13-20(16-9-5-3-6-10-16)26-21(14-18)17-11-7-4-8-12-17/h3-14H,2H2,1H3
InChIKeyHIOHOLMWPFMCNR-UHFFFAOYSA-N
XLogP4.48
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.48
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 2-cyano-2-(2,6-diphenylpyran-4-ylidene)acetate?
The IUPAC name of ethyl 2-cyano-2-(2,6-diphenylpyran-4-ylidene)acetate (CID 34056204) is ethyl 2-cyano-2-(2,6-diphenylpyran-4-ylidene)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(2,6-diphenylpyran-4-ylidene)acetate?
The canonical SMILES for ethyl 2-cyano-2-(2,6-diphenylpyran-4-ylidene)acetate is CCOC(=O)C(C#N)=C1C=C(c2ccccc2)OC(c2ccccc2)=C1.
What is the InChIKey of ethyl 2-cyano-2-(2,6-diphenylpyran-4-ylidene)acetate?
The InChIKey is HIOHOLMWPFMCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c1-2-25-22(24)19(15-23)18-13-20(16-9-5-3-6-10-16)26-21(14-18)17-11-7-4-8-12-17/h3-14H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-(2,6-diphenylpyran-4-ylidene)acetate?
ethyl 2-cyano-2-(2,6-diphenylpyran-4-ylidene)acetate has a molecular weight of 343.38 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(2,6-diphenylpyran-4-ylidene)acetate is sourced from PubChem (CID 34056204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).