ethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate

C20H17NO3 — CID 102193852

IUPACethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate
SMILESCCOC(=O)C(C#N)C1C=C(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C20H17NO3/c1-2-23-20(22)17(13-21)16-12-19(14-8-4-3-5-9-14)24-18-11-7-6-10-15(16)18/h3-12,16-17H,2H2,1H3
InChIKeyBALWMOXNCOBPOZ-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.91
Rot. Bonds4

About ethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate

ethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate (PubChem CID 102193852) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate
PubChem CID102193852
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Nameethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate
SMILESCCOC(=O)C(C#N)C1C=C(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C20H17NO3/c1-2-23-20(22)17(13-21)16-12-19(14-8-4-3-5-9-14)24-18-11-7-6-10-15(16)18/h3-12,16-17H,2H2,1H3
InChIKeyBALWMOXNCOBPOZ-UHFFFAOYSA-N
XLogP3.91
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate (CID 102193852) is ethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate is CCOC(=O)C(C#N)C1C=C(c2ccccc2)Oc2ccccc21.
What is the InChIKey of ethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate?
The InChIKey is BALWMOXNCOBPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-2-23-20(22)17(13-21)16-12-19(14-8-4-3-5-9-14)24-18-11-7-6-10-15(16)18/h3-12,16-17H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate?
ethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate has a molecular weight of 319.36 g/mol, XLogP of 3.91, 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-phenyl-4H-chromen-4-yl)acetate is sourced from PubChem (CID 102193852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).