(3-acetyl-2-oxochromen-7-yl) acetate

C13H10O5 — CID 3905048

IUPAC(3-acetyl-2-oxochromen-7-yl) acetate
SMILESCC(=O)Oc1ccc2cc(C(C)=O)c(=O)oc2c1
InChIInChI=1S/C13H10O5/c1-7(14)11-5-9-3-4-10(17-8(2)15)6-12(9)18-13(11)16/h3-6H,1-2H3
InChIKeyIEUYZGCZNCFBST-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.92
Rot. Bonds2

About (3-acetyl-2-oxochromen-7-yl) acetate

(3-acetyl-2-oxochromen-7-yl) acetate (PubChem CID 3905048) has the molecular formula C13H10O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is (3-acetyl-2-oxochromen-7-yl) acetate.

Molecular Properties

Compound Name(3-acetyl-2-oxochromen-7-yl) acetate
PubChem CID3905048
Molecular FormulaC13H10O5
Molecular Weight246.22 g/mol
Exact Mass246.05
IUPAC Name(3-acetyl-2-oxochromen-7-yl) acetate
SMILESCC(=O)Oc1ccc2cc(C(C)=O)c(=O)oc2c1
InChIInChI=1S/C13H10O5/c1-7(14)11-5-9-3-4-10(17-8(2)15)6-12(9)18-13(11)16/h3-6H,1-2H3
InChIKeyIEUYZGCZNCFBST-UHFFFAOYSA-N
XLogP1.92
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] acetate
CID 19185609
3-acetyl-7-butoxychromen-2-one
CID 166072598
methyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate
CID 110275215
6-acetyloxy-2-oxochromene-3-carboxylate
CID 170530361
7-methoxy-3-prop-1-en-2-ylchromen-2-one
CID 24787160
[3-(4-methylphenyl)sulfonyl-2-oxochromen-7-yl] acetate
CID 12701710
7-ethoxy-3-(7-ethoxy-2-oxochromene-3-carbonyl)chromen-2-one
CID 139788868
[3-(3-methylphenyl)sulfanyl-2-oxochromen-7-yl] acetate
CID 12701701
[3-[(2-methoxybenzoyl)amino]-2-oxochromen-7-yl] acetate
CID 15993112
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate
CID 19185670
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-2-oxochromen-7-yl) acetate?
The IUPAC name of (3-acetyl-2-oxochromen-7-yl) acetate (CID 3905048) is (3-acetyl-2-oxochromen-7-yl) acetate.
What is the SMILES notation for (3-acetyl-2-oxochromen-7-yl) acetate?
The canonical SMILES for (3-acetyl-2-oxochromen-7-yl) acetate is CC(=O)Oc1ccc2cc(C(C)=O)c(=O)oc2c1.
What is the InChIKey of (3-acetyl-2-oxochromen-7-yl) acetate?
The InChIKey is IEUYZGCZNCFBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5/c1-7(14)11-5-9-3-4-10(17-8(2)15)6-12(9)18-13(11)16/h3-6H,1-2H3.
What are the key properties of (3-acetyl-2-oxochromen-7-yl) acetate?
(3-acetyl-2-oxochromen-7-yl) acetate has a molecular weight of 246.22 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2-oxochromen-7-yl) acetate is sourced from PubChem (CID 3905048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).