2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetic acid

C13H11ClO5 — CID 936550

IUPAC2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetic acid
SMILESCCc1cc(=O)oc2cc(OCC(=O)O)c(Cl)cc12
InChIInChI=1S/C13H11ClO5/c1-2-7-3-13(17)19-10-5-11(18-6-12(15)16)9(14)4-8(7)10/h3-5H,2,6H2,1H3,(H,15,16)
InChIKeyLQKYZSYRLWUYET-UHFFFAOYSA-N
MW282.68 g/mol
LogP2.47
Rot. Bonds4

About 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetic acid

2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetic acid (PubChem CID 936550) has the molecular formula C13H11ClO5 and a molecular weight of 282.68 g/mol. Its IUPAC name is 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetic acid
PubChem CID936550
Molecular FormulaC13H11ClO5
Molecular Weight282.68 g/mol
Exact Mass282.03
IUPAC Name2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetic acid
SMILESCCc1cc(=O)oc2cc(OCC(=O)O)c(Cl)cc12
InChIInChI=1S/C13H11ClO5/c1-2-7-3-13(17)19-10-5-11(18-6-12(15)16)9(14)4-8(7)10/h3-5H,2,6H2,1H3,(H,15,16)
InChIKeyLQKYZSYRLWUYET-UHFFFAOYSA-N
XLogP2.47
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetic acid?
The IUPAC name of 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetic acid (CID 936550) is 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetic acid.
What is the SMILES notation for 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetic acid?
The canonical SMILES for 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetic acid is CCc1cc(=O)oc2cc(OCC(=O)O)c(Cl)cc12.
What is the InChIKey of 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetic acid?
The InChIKey is LQKYZSYRLWUYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO5/c1-2-7-3-13(17)19-10-5-11(18-6-12(15)16)9(14)4-8(7)10/h3-5H,2,6H2,1H3,(H,15,16).
What are the key properties of 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetic acid?
2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetic acid has a molecular weight of 282.68 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyacetic acid is sourced from PubChem (CID 936550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).