ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate

C14H13ClO5 — CID 782904

IUPACethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCCOC(=O)COc1cc2oc(=O)cc(C)c2cc1Cl
InChIInChI=1S/C14H13ClO5/c1-3-18-14(17)7-19-12-6-11-9(5-10(12)15)8(2)4-13(16)20-11/h4-6H,3,7H2,1-2H3
InChIKeyYRVQICOQLFLKHK-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.70
Rot. Bonds4

About ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate

ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 782904) has the molecular formula C14H13ClO5 and a molecular weight of 296.71 g/mol. Its IUPAC name is ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID782904
Molecular FormulaC14H13ClO5
Molecular Weight296.71 g/mol
Exact Mass296.05
IUPAC Nameethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCCOC(=O)COc1cc2oc(=O)cc(C)c2cc1Cl
InChIInChI=1S/C14H13ClO5/c1-3-18-14(17)7-19-12-6-11-9(5-10(12)15)8(2)4-13(16)20-11/h4-6H,3,7H2,1-2H3
InChIKeyYRVQICOQLFLKHK-UHFFFAOYSA-N
XLogP2.70
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 854694
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145
6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
CID 7468971
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(3-ethoxypropyl)acetamide
CID 4793959
7-chloro-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 673994
4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 20990338
1-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]imidazolidin-2-one
CID 7468929
6-chloro-4-methyl-7-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 7954018
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(3-ethoxypropylcarbamoyl)acetamide
CID 4823286
(6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate
CID 125495360
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(3-methylbutyl)acetamide
CID 4823481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate (CID 782904) is ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate is CCOC(=O)COc1cc2oc(=O)cc(C)c2cc1Cl.
What is the InChIKey of ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is YRVQICOQLFLKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO5/c1-3-18-14(17)7-19-12-6-11-9(5-10(12)15)8(2)4-13(16)20-11/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate?
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 296.71 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 782904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).