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

C14H13ClO5 — CID 797462

IUPACmethyl 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetate
SMILESCCc1cc(=O)oc2cc(OCC(=O)OC)c(Cl)cc12
InChIInChI=1S/C14H13ClO5/c1-3-8-4-13(16)20-11-6-12(10(15)5-9(8)11)19-7-14(17)18-2/h4-6H,3,7H2,1-2H3
InChIKeyRZPLGRPRZULKCF-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.56
Rot. Bonds4

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

methyl 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 797462) has the molecular formula C14H13ClO5 and a molecular weight of 296.71 g/mol. Its IUPAC name is methyl 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetate
PubChem CID797462
Molecular FormulaC14H13ClO5
Molecular Weight296.71 g/mol
Exact Mass296.05
IUPAC Namemethyl 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetate
SMILESCCc1cc(=O)oc2cc(OCC(=O)OC)c(Cl)cc12
InChIInChI=1S/C14H13ClO5/c1-3-8-4-13(16)20-11-6-12(10(15)5-9(8)11)19-7-14(17)18-2/h4-6H,3,7H2,1-2H3
InChIKeyRZPLGRPRZULKCF-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetate 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 methyl 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of methyl 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetate (CID 797462) is methyl 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for methyl 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for methyl 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetate is CCc1cc(=O)oc2cc(OCC(=O)OC)c(Cl)cc12.
What is the InChIKey of methyl 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is RZPLGRPRZULKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO5/c1-3-8-4-13(16)20-11-6-12(10(15)5-9(8)11)19-7-14(17)18-2/h4-6H,3,7H2,1-2H3.
What are the key properties of methyl 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetate?
methyl 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 296.71 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 797462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).