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

C13H11ClO5 — CID 2771981

IUPAC2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoic acid
SMILESCc1cc(=O)oc2cc(OC(C)C(=O)O)c(Cl)cc12
InChIInChI=1S/C13H11ClO5/c1-6-3-12(15)19-10-5-11(9(14)4-8(6)10)18-7(2)13(16)17/h3-5,7H,1-2H3,(H,16,17)
InChIKeyUBJGTVXAFAIJDS-UHFFFAOYSA-N
MW282.68 g/mol
LogP2.61
Rot. Bonds3

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

2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoic acid (PubChem CID 2771981) has the molecular formula C13H11ClO5 and a molecular weight of 282.68 g/mol. Its IUPAC name is 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoic acid.

Molecular Properties

Compound Name2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoic acid
PubChem CID2771981
Molecular FormulaC13H11ClO5
Molecular Weight282.68 g/mol
Exact Mass282.03
IUPAC Name2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoic acid
SMILESCc1cc(=O)oc2cc(OC(C)C(=O)O)c(Cl)cc12
InChIInChI=1S/C13H11ClO5/c1-6-3-12(15)19-10-5-11(9(14)4-8(6)10)18-7(2)13(16)17/h3-5,7H,1-2H3,(H,16,17)
InChIKeyUBJGTVXAFAIJDS-UHFFFAOYSA-N
XLogP2.61
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 52.61
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-methyl-2-oxochromen-7-yl)oxypropanoic acid?
The IUPAC name of 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoic acid (CID 2771981) is 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoic acid.
What is the SMILES notation for 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoic acid?
The canonical SMILES for 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoic acid is Cc1cc(=O)oc2cc(OC(C)C(=O)O)c(Cl)cc12.
What is the InChIKey of 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoic acid?
The InChIKey is UBJGTVXAFAIJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO5/c1-6-3-12(15)19-10-5-11(9(14)4-8(6)10)18-7(2)13(16)17/h3-5,7H,1-2H3,(H,16,17).
What are the key properties of 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoic acid?
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoic acid has a molecular weight of 282.68 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoic acid is sourced from PubChem (CID 2771981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).