[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] benzoate

C21H18O5 — CID 11450946

IUPAC[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] benzoate
SMILESCC(COC(=O)c1ccccc1)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C21H18O5/c1-13(12-26-21(25)14-7-3-2-4-8-14)11-17-18(22)15-9-5-6-10-16(15)19(23)20(17)24/h2-10,13,22H,11-12H2,1H3
InChIKeyZCXQTQUYKALXDH-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.60
Rot. Bonds5

About [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] benzoate

[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] benzoate (PubChem CID 11450946) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] benzoate.

Molecular Properties

Compound Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] benzoate
PubChem CID11450946
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] benzoate
SMILESCC(COC(=O)c1ccccc1)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C21H18O5/c1-13(12-26-21(25)14-7-3-2-4-8-14)11-17-18(22)15-9-5-6-10-16(15)19(23)20(17)24/h2-10,13,22H,11-12H2,1H3
InChIKeyZCXQTQUYKALXDH-UHFFFAOYSA-N
XLogP3.60
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] benzoate?
The IUPAC name of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] benzoate (CID 11450946) is [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] benzoate.
What is the SMILES notation for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] benzoate?
The canonical SMILES for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] benzoate is CC(COC(=O)c1ccccc1)CC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] benzoate?
The InChIKey is ZCXQTQUYKALXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-13(12-26-21(25)14-7-3-2-4-8-14)11-17-18(22)15-9-5-6-10-16(15)19(23)20(17)24/h2-10,13,22H,11-12H2,1H3.
What are the key properties of [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] benzoate?
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] benzoate has a molecular weight of 350.37 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2-methylpropyl] benzoate is sourced from PubChem (CID 11450946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).