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

C22H19NO5 — CID 162645647

IUPAC(7-ethoxy-2-ethyl-4-oxochromen-8-yl)methyl 4-cyanobenzoate
SMILESCCOc1ccc2c(=O)cc(CC)oc2c1COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C22H19NO5/c1-3-16-11-19(24)17-9-10-20(26-4-2)18(21(17)28-16)13-27-22(25)15-7-5-14(12-23)6-8-15/h5-11H,3-4,13H2,1-2H3
InChIKeyYVNNTZXNVPSDFU-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.98
Rot. Bonds6

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

(7-ethoxy-2-ethyl-4-oxochromen-8-yl)methyl 4-cyanobenzoate (PubChem CID 162645647) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is (7-ethoxy-2-ethyl-4-oxochromen-8-yl)methyl 4-cyanobenzoate.

Molecular Properties

Compound Name(7-ethoxy-2-ethyl-4-oxochromen-8-yl)methyl 4-cyanobenzoate
PubChem CID162645647
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name(7-ethoxy-2-ethyl-4-oxochromen-8-yl)methyl 4-cyanobenzoate
SMILESCCOc1ccc2c(=O)cc(CC)oc2c1COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C22H19NO5/c1-3-16-11-19(24)17-9-10-20(26-4-2)18(21(17)28-16)13-27-22(25)15-7-5-14(12-23)6-8-15/h5-11H,3-4,13H2,1-2H3
InChIKeyYVNNTZXNVPSDFU-UHFFFAOYSA-N
XLogP3.98
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7-ethoxy-2-ethyl-4-oxochromen-8-yl)methyl 4-cyanobenzoate 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 (7-ethoxy-2-ethyl-4-oxochromen-8-yl)methyl 4-cyanobenzoate?
The IUPAC name of (7-ethoxy-2-ethyl-4-oxochromen-8-yl)methyl 4-cyanobenzoate (CID 162645647) is (7-ethoxy-2-ethyl-4-oxochromen-8-yl)methyl 4-cyanobenzoate.
What is the SMILES notation for (7-ethoxy-2-ethyl-4-oxochromen-8-yl)methyl 4-cyanobenzoate?
The canonical SMILES for (7-ethoxy-2-ethyl-4-oxochromen-8-yl)methyl 4-cyanobenzoate is CCOc1ccc2c(=O)cc(CC)oc2c1COC(=O)c1ccc(C#N)cc1.
What is the InChIKey of (7-ethoxy-2-ethyl-4-oxochromen-8-yl)methyl 4-cyanobenzoate?
The InChIKey is YVNNTZXNVPSDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c1-3-16-11-19(24)17-9-10-20(26-4-2)18(21(17)28-16)13-27-22(25)15-7-5-14(12-23)6-8-15/h5-11H,3-4,13H2,1-2H3.
What are the key properties of (7-ethoxy-2-ethyl-4-oxochromen-8-yl)methyl 4-cyanobenzoate?
(7-ethoxy-2-ethyl-4-oxochromen-8-yl)methyl 4-cyanobenzoate has a molecular weight of 377.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxy-2-ethyl-4-oxochromen-8-yl)methyl 4-cyanobenzoate is sourced from PubChem (CID 162645647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).