(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-cyanobenzoate

C21H17NO5 — CID 162660662

IUPAC(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-cyanobenzoate
SMILESCCc1cc(=O)c2ccc(OC)c(COC(=O)c3ccc(C#N)cc3)c2o1
InChIInChI=1S/C21H17NO5/c1-3-15-10-18(23)16-8-9-19(25-2)17(20(16)27-15)12-26-21(24)14-6-4-13(11-22)5-7-14/h4-10H,3,12H2,1-2H3
InChIKeyKVESSGKLFVUVHK-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.59
Rot. Bonds5

About (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-cyanobenzoate

(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-cyanobenzoate (PubChem CID 162660662) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-cyanobenzoate.

Molecular Properties

Compound Name(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-cyanobenzoate
PubChem CID162660662
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-cyanobenzoate
SMILESCCc1cc(=O)c2ccc(OC)c(COC(=O)c3ccc(C#N)cc3)c2o1
InChIInChI=1S/C21H17NO5/c1-3-15-10-18(23)16-8-9-19(25-2)17(20(16)27-15)12-26-21(24)14-6-4-13(11-22)5-7-14/h4-10H,3,12H2,1-2H3
InChIKeyKVESSGKLFVUVHK-UHFFFAOYSA-N
XLogP3.59
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-cyanobenzoate?
The IUPAC name of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-cyanobenzoate (CID 162660662) is (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-cyanobenzoate.
What is the SMILES notation for (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-cyanobenzoate?
The canonical SMILES for (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-cyanobenzoate is CCc1cc(=O)c2ccc(OC)c(COC(=O)c3ccc(C#N)cc3)c2o1.
What is the InChIKey of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-cyanobenzoate?
The InChIKey is KVESSGKLFVUVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-3-15-10-18(23)16-8-9-19(25-2)17(20(16)27-15)12-26-21(24)14-6-4-13(11-22)5-7-14/h4-10H,3,12H2,1-2H3.
What are the key properties of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-cyanobenzoate?
(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-cyanobenzoate has a molecular weight of 363.37 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-cyanobenzoate is sourced from PubChem (CID 162660662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).