(4-oxochromen-7-yl) acetate

C11H8O4 — CID 20979816

IUPAC(4-oxochromen-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(=O)ccoc2c1
InChIInChI=1S/C11H8O4/c1-7(12)15-8-2-3-9-10(13)4-5-14-11(9)6-8/h2-6H,1H3
InChIKeyLBZLEYBOHVEOTM-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.72
Rot. Bonds1

About (4-oxochromen-7-yl) acetate

(4-oxochromen-7-yl) acetate (PubChem CID 20979816) has the molecular formula C11H8O4 and a molecular weight of 204.18 g/mol. Its IUPAC name is (4-oxochromen-7-yl) acetate.

Molecular Properties

Compound Name(4-oxochromen-7-yl) acetate
PubChem CID20979816
Molecular FormulaC11H8O4
Molecular Weight204.18 g/mol
Exact Mass204.04
IUPAC Name(4-oxochromen-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(=O)ccoc2c1
InChIInChI=1S/C11H8O4/c1-7(12)15-8-2-3-9-10(13)4-5-14-11(9)6-8/h2-6H,1H3
InChIKeyLBZLEYBOHVEOTM-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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-oxochromen-6-yl) acetate
CID 119082318
(4-oxochromen-7-yl) 2,2-dimethylpropanoate
CID 135075316
(4-oxochromen-7-yl) 4-methoxybenzoate
CID 134096425
(4-oxochromen-7-yl) hydrogen sulfate
CID 141201790
(3-acetyloxy-1-benzofuran-6-yl) acetate
CID 3787261
[3-(chloromethyl)-1-benzofuran-6-yl] acetate
CID 59577463
7-(difluoromethoxy)chromen-4-one;7-hydroxychromen-4-one
CID 159090202
(4-oxo-2-phenylchromen-7-yl) acetate
CID 12553720
[3-(4-acetyloxy-1-benzofuran-6-yl)-1-benzofuran-6-yl] acetate
CID 129168976
7-methoxychromen-4-one;nonane
CID 175037162
7-[(4-chlorophenyl)methoxy]chromen-4-one
CID 70702064
(7-oxofuro[3,2-g]chromen-4-yl) acetate
CID 802311

Frequently Asked Questions

What is the IUPAC name of (4-oxochromen-7-yl) acetate?
The IUPAC name of (4-oxochromen-7-yl) acetate (CID 20979816) is (4-oxochromen-7-yl) acetate.
What is the SMILES notation for (4-oxochromen-7-yl) acetate?
The canonical SMILES for (4-oxochromen-7-yl) acetate is CC(=O)Oc1ccc2c(=O)ccoc2c1.
What is the InChIKey of (4-oxochromen-7-yl) acetate?
The InChIKey is LBZLEYBOHVEOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4/c1-7(12)15-8-2-3-9-10(13)4-5-14-11(9)6-8/h2-6H,1H3.
What are the key properties of (4-oxochromen-7-yl) acetate?
(4-oxochromen-7-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 (4-oxochromen-7-yl) acetate is sourced from PubChem (CID 20979816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).