methyl 2-(3,4-dimethylphenyl)-4,5-dioxofuran-3-carboxylate

C14H12O5 — CID 116851706

IUPACmethyl 2-(3,4-dimethylphenyl)-4,5-dioxofuran-3-carboxylate
SMILESCOC(=O)C1=C(c2ccc(C)c(C)c2)OC(=O)C1=O
InChIInChI=1S/C14H12O5/c1-7-4-5-9(6-8(7)2)12-10(13(16)18-3)11(15)14(17)19-12/h4-6H,1-3H3
InChIKeyDILUBMIKGJOTKR-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.31
Rot. Bonds2

About methyl 2-(3,4-dimethylphenyl)-4,5-dioxofuran-3-carboxylate

methyl 2-(3,4-dimethylphenyl)-4,5-dioxofuran-3-carboxylate (PubChem CID 116851706) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl 2-(3,4-dimethylphenyl)-4,5-dioxofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-dimethylphenyl)-4,5-dioxofuran-3-carboxylate
PubChem CID116851706
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Namemethyl 2-(3,4-dimethylphenyl)-4,5-dioxofuran-3-carboxylate
SMILESCOC(=O)C1=C(c2ccc(C)c(C)c2)OC(=O)C1=O
InChIInChI=1S/C14H12O5/c1-7-4-5-9(6-8(7)2)12-10(13(16)18-3)11(15)14(17)19-12/h4-6H,1-3H3
InChIKeyDILUBMIKGJOTKR-UHFFFAOYSA-N
XLogP1.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate
CID 116851727
ethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate
CID 116851673
methyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 126059801
bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate
CID 169430001
methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate
CID 121003420
methyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate
CID 83971383
methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate
CID 139991496
methyl 4-(3,4-dimethylphenyl)-2-phenyl-1H-imidazole-5-carboxylate
CID 156703614
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
methyl 2-methyl-3-oxoindene-1-carboxylate
CID 608758
methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate
CID 170884102
methyl 3-amino-5-(3,4-dimethylphenyl)-4-propan-2-ylthiophene-2-carboxylate
CID 63398962

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethylphenyl)-4,5-dioxofuran-3-carboxylate?
The IUPAC name of methyl 2-(3,4-dimethylphenyl)-4,5-dioxofuran-3-carboxylate (CID 116851706) is methyl 2-(3,4-dimethylphenyl)-4,5-dioxofuran-3-carboxylate.
What is the SMILES notation for methyl 2-(3,4-dimethylphenyl)-4,5-dioxofuran-3-carboxylate?
The canonical SMILES for methyl 2-(3,4-dimethylphenyl)-4,5-dioxofuran-3-carboxylate is COC(=O)C1=C(c2ccc(C)c(C)c2)OC(=O)C1=O.
What is the InChIKey of methyl 2-(3,4-dimethylphenyl)-4,5-dioxofuran-3-carboxylate?
The InChIKey is DILUBMIKGJOTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c1-7-4-5-9(6-8(7)2)12-10(13(16)18-3)11(15)14(17)19-12/h4-6H,1-3H3.
What are the key properties of methyl 2-(3,4-dimethylphenyl)-4,5-dioxofuran-3-carboxylate?
methyl 2-(3,4-dimethylphenyl)-4,5-dioxofuran-3-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dimethylphenyl)-4,5-dioxofuran-3-carboxylate is sourced from PubChem (CID 116851706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).