(1,4-dioxonaphthalen-2-yl) benzoate

C17H10O4 — CID 825051

IUPAC(1,4-dioxonaphthalen-2-yl) benzoate
SMILESO=C(OC1=CC(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C17H10O4/c18-14-10-15(16(19)13-9-5-4-8-12(13)14)21-17(20)11-6-2-1-3-7-11/h1-10H
InChIKeyVALIZEALBKQSTK-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.81
Rot. Bonds2

About (1,4-dioxonaphthalen-2-yl) benzoate

(1,4-dioxonaphthalen-2-yl) benzoate (PubChem CID 825051) has the molecular formula C17H10O4 and a molecular weight of 278.26 g/mol. Its IUPAC name is (1,4-dioxonaphthalen-2-yl) benzoate.

Molecular Properties

Compound Name(1,4-dioxonaphthalen-2-yl) benzoate
PubChem CID825051
Molecular FormulaC17H10O4
Molecular Weight278.26 g/mol
Exact Mass278.06
IUPAC Name(1,4-dioxonaphthalen-2-yl) benzoate
SMILESO=C(OC1=CC(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C17H10O4/c18-14-10-15(16(19)13-9-5-4-8-12(13)14)21-17(20)11-6-2-1-3-7-11/h1-10H
InChIKeyVALIZEALBKQSTK-UHFFFAOYSA-N
XLogP2.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,4-dioxonaphthalen-2-yl) benzoate?
The IUPAC name of (1,4-dioxonaphthalen-2-yl) benzoate (CID 825051) is (1,4-dioxonaphthalen-2-yl) benzoate.
What is the SMILES notation for (1,4-dioxonaphthalen-2-yl) benzoate?
The canonical SMILES for (1,4-dioxonaphthalen-2-yl) benzoate is O=C(OC1=CC(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of (1,4-dioxonaphthalen-2-yl) benzoate?
The InChIKey is VALIZEALBKQSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O4/c18-14-10-15(16(19)13-9-5-4-8-12(13)14)21-17(20)11-6-2-1-3-7-11/h1-10H.
What are the key properties of (1,4-dioxonaphthalen-2-yl) benzoate?
(1,4-dioxonaphthalen-2-yl) benzoate has a molecular weight of 278.26 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dioxonaphthalen-2-yl) benzoate is sourced from PubChem (CID 825051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).