methyl 3-(1,4-dioxonaphthalen-2-yl)oxybenzoate

C18H12O5 — CID 100953896

IUPACmethyl 3-(1,4-dioxonaphthalen-2-yl)oxybenzoate
SMILESCOC(=O)c1cccc(OC2=CC(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H12O5/c1-22-18(21)11-5-4-6-12(9-11)23-16-10-15(19)13-7-2-3-8-14(13)17(16)20/h2-10H,1H3
InChIKeyRBKQQSGUPRRWRN-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.82
Rot. Bonds3

About methyl 3-(1,4-dioxonaphthalen-2-yl)oxybenzoate

methyl 3-(1,4-dioxonaphthalen-2-yl)oxybenzoate (PubChem CID 100953896) has the molecular formula C18H12O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is methyl 3-(1,4-dioxonaphthalen-2-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 3-(1,4-dioxonaphthalen-2-yl)oxybenzoate
PubChem CID100953896
Molecular FormulaC18H12O5
Molecular Weight308.29 g/mol
Exact Mass308.07
IUPAC Namemethyl 3-(1,4-dioxonaphthalen-2-yl)oxybenzoate
SMILESCOC(=O)c1cccc(OC2=CC(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H12O5/c1-22-18(21)11-5-4-6-12(9-11)23-16-10-15(19)13-7-2-3-8-14(13)17(16)20/h2-10H,1H3
InChIKeyRBKQQSGUPRRWRN-UHFFFAOYSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.82
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 methyl 3-(1,4-dioxonaphthalen-2-yl)oxybenzoate?
The IUPAC name of methyl 3-(1,4-dioxonaphthalen-2-yl)oxybenzoate (CID 100953896) is methyl 3-(1,4-dioxonaphthalen-2-yl)oxybenzoate.
What is the SMILES notation for methyl 3-(1,4-dioxonaphthalen-2-yl)oxybenzoate?
The canonical SMILES for methyl 3-(1,4-dioxonaphthalen-2-yl)oxybenzoate is COC(=O)c1cccc(OC2=CC(=O)c3ccccc3C2=O)c1.
What is the InChIKey of methyl 3-(1,4-dioxonaphthalen-2-yl)oxybenzoate?
The InChIKey is RBKQQSGUPRRWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O5/c1-22-18(21)11-5-4-6-12(9-11)23-16-10-15(19)13-7-2-3-8-14(13)17(16)20/h2-10H,1H3.
What are the key properties of methyl 3-(1,4-dioxonaphthalen-2-yl)oxybenzoate?
methyl 3-(1,4-dioxonaphthalen-2-yl)oxybenzoate has a molecular weight of 308.29 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,4-dioxonaphthalen-2-yl)oxybenzoate is sourced from PubChem (CID 100953896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).