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

C14H13ClO5 — CID 662118

IUPAC2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxypropanoic acid
SMILESCCc1cc(=O)oc2cc(OC(C)C(=O)O)c(Cl)cc12
InChIInChI=1S/C14H13ClO5/c1-3-8-4-13(16)20-11-6-12(10(15)5-9(8)11)19-7(2)14(17)18/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyWSENSGWXVHWIOS-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.86
Rot. Bonds4

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

2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxypropanoic acid (PubChem CID 662118) has the molecular formula C14H13ClO5 and a molecular weight of 296.71 g/mol. Its IUPAC name is 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxypropanoic acid.

Molecular Properties

Compound Name2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxypropanoic acid
PubChem CID662118
Molecular FormulaC14H13ClO5
Molecular Weight296.71 g/mol
Exact Mass296.05
IUPAC Name2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxypropanoic acid
SMILESCCc1cc(=O)oc2cc(OC(C)C(=O)O)c(Cl)cc12
InChIInChI=1S/C14H13ClO5/c1-3-8-4-13(16)20-11-6-12(10(15)5-9(8)11)19-7(2)14(17)18/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyWSENSGWXVHWIOS-UHFFFAOYSA-N
XLogP2.86
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.86
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)oxypropanoic acid?
The IUPAC name of 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxypropanoic acid (CID 662118) is 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxypropanoic acid.
What is the SMILES notation for 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxypropanoic acid?
The canonical SMILES for 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxypropanoic acid is CCc1cc(=O)oc2cc(OC(C)C(=O)O)c(Cl)cc12.
What is the InChIKey of 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxypropanoic acid?
The InChIKey is WSENSGWXVHWIOS-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(2)14(17)18/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxypropanoic acid?
2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxypropanoic acid has a molecular weight of 296.71 g/mol, XLogP of 2.86, 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)oxypropanoic acid is sourced from PubChem (CID 662118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).