ethyl 6-cyano-4-oxo-2-phenyl-2,3-dihydrochromene-3-carboxylate

C19H15NO4 — CID 175068513

IUPACethyl 6-cyano-4-oxo-2-phenyl-2,3-dihydrochromene-3-carboxylate
SMILESCCOC(=O)C1C(=O)c2cc(C#N)ccc2OC1c1ccccc1
InChIInChI=1S/C19H15NO4/c1-2-23-19(22)16-17(21)14-10-12(11-20)8-9-15(14)24-18(16)13-6-4-3-5-7-13/h3-10,16,18H,2H2,1H3
InChIKeyDRRWOTUBTZGPBY-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.05
Rot. Bonds3

About ethyl 6-cyano-4-oxo-2-phenyl-2,3-dihydrochromene-3-carboxylate

ethyl 6-cyano-4-oxo-2-phenyl-2,3-dihydrochromene-3-carboxylate (PubChem CID 175068513) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is ethyl 6-cyano-4-oxo-2-phenyl-2,3-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyano-4-oxo-2-phenyl-2,3-dihydrochromene-3-carboxylate
PubChem CID175068513
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Nameethyl 6-cyano-4-oxo-2-phenyl-2,3-dihydrochromene-3-carboxylate
SMILESCCOC(=O)C1C(=O)c2cc(C#N)ccc2OC1c1ccccc1
InChIInChI=1S/C19H15NO4/c1-2-23-19(22)16-17(21)14-10-12(11-20)8-9-15(14)24-18(16)13-6-4-3-5-7-13/h3-10,16,18H,2H2,1H3
InChIKeyDRRWOTUBTZGPBY-UHFFFAOYSA-N
XLogP3.05
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 91540393
trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate
CID 102070916
ethyl (4R,5S)-2-oxo-5-phenyl-1,3-dioxolane-4-carboxylate
CID 124672191
benzonitrile;ethyl acetate;hydrate
CID 174550045
diethyl (1S,4aS,9aS)-9a-cyano-9-oxo-4,4a-dihydro-1H-xanthene-1,2-dicarboxylate
CID 132603332
3-(2-hydroxyacetyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 174476724
4-[(2R,3R)-3-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile
CID 10635397
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
ethyl (2R,3S)-5-oxo-2-phenyloxolane-3-carboxylate
CID 14399422
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
ethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate
CID 23465604

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-4-oxo-2-phenyl-2,3-dihydrochromene-3-carboxylate?
The IUPAC name of ethyl 6-cyano-4-oxo-2-phenyl-2,3-dihydrochromene-3-carboxylate (CID 175068513) is ethyl 6-cyano-4-oxo-2-phenyl-2,3-dihydrochromene-3-carboxylate.
What is the SMILES notation for ethyl 6-cyano-4-oxo-2-phenyl-2,3-dihydrochromene-3-carboxylate?
The canonical SMILES for ethyl 6-cyano-4-oxo-2-phenyl-2,3-dihydrochromene-3-carboxylate is CCOC(=O)C1C(=O)c2cc(C#N)ccc2OC1c1ccccc1.
What is the InChIKey of ethyl 6-cyano-4-oxo-2-phenyl-2,3-dihydrochromene-3-carboxylate?
The InChIKey is DRRWOTUBTZGPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c1-2-23-19(22)16-17(21)14-10-12(11-20)8-9-15(14)24-18(16)13-6-4-3-5-7-13/h3-10,16,18H,2H2,1H3.
What are the key properties of ethyl 6-cyano-4-oxo-2-phenyl-2,3-dihydrochromene-3-carboxylate?
ethyl 6-cyano-4-oxo-2-phenyl-2,3-dihydrochromene-3-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-4-oxo-2-phenyl-2,3-dihydrochromene-3-carboxylate is sourced from PubChem (CID 175068513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).