(4-oxo-3-phenylchromen-7-yl) acetate

C17H12O4 — CID 746449

IUPAC(4-oxo-3-phenylchromen-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIInChI=1S/C17H12O4/c1-11(18)21-13-7-8-14-16(9-13)20-10-15(17(14)19)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyWFVAMCNYBITPBJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.39
Rot. Bonds2

About (4-oxo-3-phenylchromen-7-yl) acetate

(4-oxo-3-phenylchromen-7-yl) acetate (PubChem CID 746449) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (4-oxo-3-phenylchromen-7-yl) acetate.

Molecular Properties

Compound Name(4-oxo-3-phenylchromen-7-yl) acetate
PubChem CID746449
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name(4-oxo-3-phenylchromen-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIInChI=1S/C17H12O4/c1-11(18)21-13-7-8-14-16(9-13)20-10-15(17(14)19)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyWFVAMCNYBITPBJ-UHFFFAOYSA-N
XLogP3.39
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenylchromen-7-yl) acetate?
The IUPAC name of (4-oxo-3-phenylchromen-7-yl) acetate (CID 746449) is (4-oxo-3-phenylchromen-7-yl) acetate.
What is the SMILES notation for (4-oxo-3-phenylchromen-7-yl) acetate?
The canonical SMILES for (4-oxo-3-phenylchromen-7-yl) acetate is CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1.
What is the InChIKey of (4-oxo-3-phenylchromen-7-yl) acetate?
The InChIKey is WFVAMCNYBITPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c1-11(18)21-13-7-8-14-16(9-13)20-10-15(17(14)19)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of (4-oxo-3-phenylchromen-7-yl) acetate?
(4-oxo-3-phenylchromen-7-yl) acetate has a molecular weight of 280.28 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenylchromen-7-yl) acetate is sourced from PubChem (CID 746449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).