2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C12H9O5- — CID 4616193

IUPAC2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)[O-])ccc12
InChIInChI=1S/C12H10O5/c1-7-4-12(15)17-10-5-8(2-3-9(7)10)16-6-11(13)14/h2-5H,6H2,1H3,(H,13,14)/p-1
InChIKeySGCOMUOACCXIKH-UHFFFAOYSA-M
MW233.20 g/mol
LogP0.23
Rot. Bonds3

About 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 4616193) has the molecular formula C12H9O5- and a molecular weight of 233.20 g/mol. Its IUPAC name is 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID4616193
Molecular FormulaC12H9O5-
Molecular Weight233.20 g/mol
Exact Mass233.05
IUPAC Name2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)[O-])ccc12
InChIInChI=1S/C12H10O5/c1-7-4-12(15)17-10-5-8(2-3-9(7)10)16-6-11(13)14/h2-5H,6H2,1H3,(H,13,14)/p-1
InChIKeySGCOMUOACCXIKH-UHFFFAOYSA-M
XLogP0.23
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
(2-amino-2-oxoethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844229
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 788625
(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7741120
N-cyclopropyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 2571495
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595
4-methyl-7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 882295
(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 1112325

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 4616193) is 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)[O-])ccc12.
What is the InChIKey of 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is SGCOMUOACCXIKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O5/c1-7-4-12(15)17-10-5-8(2-3-9(7)10)16-6-11(13)14/h2-5H,6H2,1H3,(H,13,14)/p-1.
What are the key properties of 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 233.20 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 4616193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).