methyl 4-(3-methyl-1,4-dioxonaphthalene-2-carbonyl)benzoate

C20H14O5 — CID 67057833

IUPACmethyl 4-(3-methyl-1,4-dioxonaphthalene-2-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C2=C(C)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H14O5/c1-11-16(19(23)15-6-4-3-5-14(15)17(11)21)18(22)12-7-9-13(10-8-12)20(24)25-2/h3-10H,1-2H3
InChIKeyORDAHSIOSQODTM-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.05
Rot. Bonds3

About methyl 4-(3-methyl-1,4-dioxonaphthalene-2-carbonyl)benzoate

methyl 4-(3-methyl-1,4-dioxonaphthalene-2-carbonyl)benzoate (PubChem CID 67057833) has the molecular formula C20H14O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is methyl 4-(3-methyl-1,4-dioxonaphthalene-2-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-methyl-1,4-dioxonaphthalene-2-carbonyl)benzoate
PubChem CID67057833
Molecular FormulaC20H14O5
Molecular Weight334.33 g/mol
Exact Mass334.08
IUPAC Namemethyl 4-(3-methyl-1,4-dioxonaphthalene-2-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C2=C(C)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H14O5/c1-11-16(19(23)15-6-4-3-5-14(15)17(11)21)18(22)12-7-9-13(10-8-12)20(24)25-2/h3-10H,1-2H3
InChIKeyORDAHSIOSQODTM-UHFFFAOYSA-N
XLogP3.05
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methyl-1,4-dioxonaphthalene-2-carbonyl)benzoate?
The IUPAC name of methyl 4-(3-methyl-1,4-dioxonaphthalene-2-carbonyl)benzoate (CID 67057833) is methyl 4-(3-methyl-1,4-dioxonaphthalene-2-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(3-methyl-1,4-dioxonaphthalene-2-carbonyl)benzoate?
The canonical SMILES for methyl 4-(3-methyl-1,4-dioxonaphthalene-2-carbonyl)benzoate is COC(=O)c1ccc(C(=O)C2=C(C)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of methyl 4-(3-methyl-1,4-dioxonaphthalene-2-carbonyl)benzoate?
The InChIKey is ORDAHSIOSQODTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O5/c1-11-16(19(23)15-6-4-3-5-14(15)17(11)21)18(22)12-7-9-13(10-8-12)20(24)25-2/h3-10H,1-2H3.
What are the key properties of methyl 4-(3-methyl-1,4-dioxonaphthalene-2-carbonyl)benzoate?
methyl 4-(3-methyl-1,4-dioxonaphthalene-2-carbonyl)benzoate has a molecular weight of 334.33 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methyl-1,4-dioxonaphthalene-2-carbonyl)benzoate is sourced from PubChem (CID 67057833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).