[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate

C23H22O5 — CID 11349448

IUPAC[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate
SMILESCOC1=C(CC(C)(C)COC(=O)c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22O5/c1-23(2,14-28-22(26)15-9-5-4-6-10-15)13-18-19(24)16-11-7-8-12-17(16)20(25)21(18)27-3/h4-12H,13-14H2,1-3H3
InChIKeyZSJDVZIHKXYQBX-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.24
Rot. Bonds6

About [3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate

[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate (PubChem CID 11349448) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is [3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate.

Molecular Properties

Compound Name[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate
PubChem CID11349448
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Name[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate
SMILESCOC1=C(CC(C)(C)COC(=O)c2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22O5/c1-23(2,14-28-22(26)15-9-5-4-6-10-15)13-18-19(24)16-11-7-8-12-17(16)20(25)21(18)27-3/h4-12H,13-14H2,1-3H3
InChIKeyZSJDVZIHKXYQBX-UHFFFAOYSA-N
XLogP4.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate?
The IUPAC name of [3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate (CID 11349448) is [3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate.
What is the SMILES notation for [3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate?
The canonical SMILES for [3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate is COC1=C(CC(C)(C)COC(=O)c2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of [3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate?
The InChIKey is ZSJDVZIHKXYQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5/c1-23(2,14-28-22(26)15-9-5-4-6-10-15)13-18-19(24)16-11-7-8-12-17(16)20(25)21(18)27-3/h4-12H,13-14H2,1-3H3.
What are the key properties of [3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate?
[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate has a molecular weight of 378.42 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate is sourced from PubChem (CID 11349448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).