(1,3-dioxo-2-phenylinden-4-yl) acetate

C17H12O4 — CID 3043671

IUPAC(1,3-dioxo-2-phenylinden-4-yl) acetate
SMILESCC(=O)Oc1cccc2c1C(=O)C(c1ccccc1)C2=O
InChIInChI=1S/C17H12O4/c1-10(18)21-13-9-5-8-12-15(13)17(20)14(16(12)19)11-6-3-2-4-7-11/h2-9,14H,1H3
InChIKeyUNXCIGGLAICSNJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.77
Rot. Bonds2

About (1,3-dioxo-2-phenylinden-4-yl) acetate

(1,3-dioxo-2-phenylinden-4-yl) acetate (PubChem CID 3043671) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (1,3-dioxo-2-phenylinden-4-yl) acetate.

Molecular Properties

Compound Name(1,3-dioxo-2-phenylinden-4-yl) acetate
PubChem CID3043671
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name(1,3-dioxo-2-phenylinden-4-yl) acetate
SMILESCC(=O)Oc1cccc2c1C(=O)C(c1ccccc1)C2=O
InChIInChI=1S/C17H12O4/c1-10(18)21-13-9-5-8-12-15(13)17(20)14(16(12)19)11-6-3-2-4-7-11/h2-9,14H,1H3
InChIKeyUNXCIGGLAICSNJ-UHFFFAOYSA-N
XLogP2.77
TPSA60.44 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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-2-phenylinden-4-yl) acetate?
The IUPAC name of (1,3-dioxo-2-phenylinden-4-yl) acetate (CID 3043671) is (1,3-dioxo-2-phenylinden-4-yl) acetate.
What is the SMILES notation for (1,3-dioxo-2-phenylinden-4-yl) acetate?
The canonical SMILES for (1,3-dioxo-2-phenylinden-4-yl) acetate is CC(=O)Oc1cccc2c1C(=O)C(c1ccccc1)C2=O.
What is the InChIKey of (1,3-dioxo-2-phenylinden-4-yl) acetate?
The InChIKey is UNXCIGGLAICSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c1-10(18)21-13-9-5-8-12-15(13)17(20)14(16(12)19)11-6-3-2-4-7-11/h2-9,14H,1H3.
What are the key properties of (1,3-dioxo-2-phenylinden-4-yl) acetate?
(1,3-dioxo-2-phenylinden-4-yl) acetate has a molecular weight of 280.28 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-2-phenylinden-4-yl) acetate is sourced from PubChem (CID 3043671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).