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

C12H9ClO5 — CID 782909

IUPAC2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
SMILESCc1cc(=O)oc2cc(OCC(=O)O)c(Cl)cc12
InChIInChI=1S/C12H9ClO5/c1-6-2-12(16)18-9-4-10(17-5-11(14)15)8(13)3-7(6)9/h2-4H,5H2,1H3,(H,14,15)
InChIKeyZWRVNXQUKBLRAT-UHFFFAOYSA-N
MW268.65 g/mol
LogP2.22
Rot. Bonds3

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

2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid (PubChem CID 782909) has the molecular formula C12H9ClO5 and a molecular weight of 268.65 g/mol. Its IUPAC name is 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
PubChem CID782909
Molecular FormulaC12H9ClO5
Molecular Weight268.65 g/mol
Exact Mass268.01
IUPAC Name2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
SMILESCc1cc(=O)oc2cc(OCC(=O)O)c(Cl)cc12
InChIInChI=1S/C12H9ClO5/c1-6-2-12(16)18-9-4-10(17-5-11(14)15)8(13)3-7(6)9/h2-4H,5H2,1H3,(H,14,15)
InChIKeyZWRVNXQUKBLRAT-UHFFFAOYSA-N
XLogP2.22
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.65
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 20990338
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
7-chloro-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 673994
2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 794317
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-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 23986916
6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one
CID 8505671
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(3-methylbutyl)acetamide
CID 4823481
1-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]imidazolidin-2-one
CID 7468929
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(3-ethoxypropyl)acetamide
CID 4793959

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid?
The IUPAC name of 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid (CID 782909) is 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid.
What is the SMILES notation for 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid?
The canonical SMILES for 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid is Cc1cc(=O)oc2cc(OCC(=O)O)c(Cl)cc12.
What is the InChIKey of 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid?
The InChIKey is ZWRVNXQUKBLRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO5/c1-6-2-12(16)18-9-4-10(17-5-11(14)15)8(13)3-7(6)9/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid?
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid has a molecular weight of 268.65 g/mol, XLogP of 2.22, 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)oxyacetic acid is sourced from PubChem (CID 782909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).