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

C18H12O4 — CID 2818250

IUPAC(1,4-dioxonaphthalen-2-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2=CC(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H12O4/c1-11-6-8-12(9-7-11)18(21)22-16-10-15(19)13-4-2-3-5-14(13)17(16)20/h2-10H,1H3
InChIKeyDYTZMZHJBZDCNH-UHFFFAOYSA-N
MW292.29 g/mol
LogP3.11
Rot. Bonds2

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

(1,4-dioxonaphthalen-2-yl) 4-methylbenzoate (PubChem CID 2818250) has the molecular formula C18H12O4 and a molecular weight of 292.29 g/mol. Its IUPAC name is (1,4-dioxonaphthalen-2-yl) 4-methylbenzoate.

Molecular Properties

Compound Name(1,4-dioxonaphthalen-2-yl) 4-methylbenzoate
PubChem CID2818250
Molecular FormulaC18H12O4
Molecular Weight292.29 g/mol
Exact Mass292.07
IUPAC Name(1,4-dioxonaphthalen-2-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2=CC(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H12O4/c1-11-6-8-12(9-7-11)18(21)22-16-10-15(19)13-4-2-3-5-14(13)17(16)20/h2-10H,1H3
InChIKeyDYTZMZHJBZDCNH-UHFFFAOYSA-N
XLogP3.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1,4-dioxonaphthalen-2-yl) 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,4-dioxonaphthalen-2-yl) 4-methylbenzoate?
The IUPAC name of (1,4-dioxonaphthalen-2-yl) 4-methylbenzoate (CID 2818250) is (1,4-dioxonaphthalen-2-yl) 4-methylbenzoate.
What is the SMILES notation for (1,4-dioxonaphthalen-2-yl) 4-methylbenzoate?
The canonical SMILES for (1,4-dioxonaphthalen-2-yl) 4-methylbenzoate is Cc1ccc(C(=O)OC2=CC(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1,4-dioxonaphthalen-2-yl) 4-methylbenzoate?
The InChIKey is DYTZMZHJBZDCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O4/c1-11-6-8-12(9-7-11)18(21)22-16-10-15(19)13-4-2-3-5-14(13)17(16)20/h2-10H,1H3.
What are the key properties of (1,4-dioxonaphthalen-2-yl) 4-methylbenzoate?
(1,4-dioxonaphthalen-2-yl) 4-methylbenzoate has a molecular weight of 292.29 g/mol, XLogP of 3.11, 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) 4-methylbenzoate is sourced from PubChem (CID 2818250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).