(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate

C20H15NO5 — CID 5172794

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate
SMILESCc1ccc2c(COC(=O)COc3ccccc3C#N)cc(=O)oc2c1
InChIInChI=1S/C20H15NO5/c1-13-6-7-16-15(9-19(22)26-18(16)8-13)11-25-20(23)12-24-17-5-3-2-4-14(17)10-21/h2-9H,11-12H2,1H3
InChIKeyVKUJGOZQNIFRTF-UHFFFAOYSA-N
MW349.34 g/mol
LogP3.10
Rot. Bonds5

About (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate

(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate (PubChem CID 5172794) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate
PubChem CID5172794
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate
SMILESCc1ccc2c(COC(=O)COc3ccccc3C#N)cc(=O)oc2c1
InChIInChI=1S/C20H15NO5/c1-13-6-7-16-15(9-19(22)26-18(16)8-13)11-25-20(23)12-24-17-5-3-2-4-14(17)10-21/h2-9H,11-12H2,1H3
InChIKeyVKUJGOZQNIFRTF-UHFFFAOYSA-N
XLogP3.10
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
CID 7844520
(7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate
CID 7902974
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 4281087
(7-methyl-2-oxochromen-4-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 7524489
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 7981980
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate
CID 3310308
4-[(2-acetylphenoxy)methyl]-7-methylchromen-2-one
CID 7859252
(7-methyl-2-oxochromen-4-yl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 30112317
2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile
CID 2631092
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4236785
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9274969
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate (CID 5172794) is (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate is Cc1ccc2c(COC(=O)COc3ccccc3C#N)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate?
The InChIKey is VKUJGOZQNIFRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5/c1-13-6-7-16-15(9-19(22)26-18(16)8-13)11-25-20(23)12-24-17-5-3-2-4-14(17)10-21/h2-9H,11-12H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate?
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate has a molecular weight of 349.34 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate is sourced from PubChem (CID 5172794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).