(2-oxochromen-5-yl) acetate

C11H8O4 — CID 12853206

IUPAC(2-oxochromen-5-yl) acetate
SMILESCC(=O)Oc1cccc2oc(=O)ccc12
InChIInChI=1S/C11H8O4/c1-7(12)14-9-3-2-4-10-8(9)5-6-11(13)15-10/h2-6H,1H3
InChIKeyHAQXYXKAQHBQCA-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.72
Rot. Bonds1

About (2-oxochromen-5-yl) acetate

(2-oxochromen-5-yl) acetate (PubChem CID 12853206) has the molecular formula C11H8O4 and a molecular weight of 204.18 g/mol. Its IUPAC name is (2-oxochromen-5-yl) acetate.

Molecular Properties

Compound Name(2-oxochromen-5-yl) acetate
PubChem CID12853206
Molecular FormulaC11H8O4
Molecular Weight204.18 g/mol
Exact Mass204.04
IUPAC Name(2-oxochromen-5-yl) acetate
SMILESCC(=O)Oc1cccc2oc(=O)ccc12
InChIInChI=1S/C11H8O4/c1-7(12)14-9-3-2-4-10-8(9)5-6-11(13)15-10/h2-6H,1H3
InChIKeyHAQXYXKAQHBQCA-UHFFFAOYSA-N
XLogP1.72
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-oxochromen-5-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-acetyloxy-2-oxochromen-7-yl) acetate
CID 850911
dibenzofuran-1-yl acetate
CID 14227245
(3-methoxy-2-methyl-1,4-dioxobenzo[b][1]benzoxepin-7-yl) acetate
CID 11500793
[2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate
CID 134303208
5-hydroxychromen-2-one
CID 5318179
(7-methyldibenzofuran-1-yl) acetate
CID 69395963
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092
(7-oxofuro[3,2-g]chromen-4-yl) acetate
CID 802311
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
1-benzofuran-3-yl acetate
CID 2769621
phenyl 2-oxochromene-5-carboxylate
CID 90255514
(3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate
CID 19928858

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-5-yl) acetate?
The IUPAC name of (2-oxochromen-5-yl) acetate (CID 12853206) is (2-oxochromen-5-yl) acetate.
What is the SMILES notation for (2-oxochromen-5-yl) acetate?
The canonical SMILES for (2-oxochromen-5-yl) acetate is CC(=O)Oc1cccc2oc(=O)ccc12.
What is the InChIKey of (2-oxochromen-5-yl) acetate?
The InChIKey is HAQXYXKAQHBQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4/c1-7(12)14-9-3-2-4-10-8(9)5-6-11(13)15-10/h2-6H,1H3.
What are the key properties of (2-oxochromen-5-yl) acetate?
(2-oxochromen-5-yl) acetate has a molecular weight of 204.18 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-5-yl) acetate is sourced from PubChem (CID 12853206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).