ethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate

C14H12O5 — CID 116851673

IUPACethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C)cc2)OC(=O)C1=O
InChIInChI=1S/C14H12O5/c1-3-18-13(16)10-11(15)14(17)19-12(10)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyATUSROLTEYTAKH-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.40
Rot. Bonds3

About ethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate

ethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate (PubChem CID 116851673) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate
PubChem CID116851673
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Nameethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C)cc2)OC(=O)C1=O
InChIInChI=1S/C14H12O5/c1-3-18-13(16)10-11(15)14(17)19-12(10)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyATUSROLTEYTAKH-UHFFFAOYSA-N
XLogP1.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.40
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

ethyl 2-methyl-4,5-dioxofuran-3-carboxylate
CID 116851671
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
methyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate
CID 116851727
ethyl 7-methyl-1,2,4-trioxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate
CID 16663882
diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate
CID 139043399
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237
ethyl (5E)-2-methyl-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]furan-3-carboxylate
CID 92528618
ethyl 4,5-bis(2,4-dimethylphenyl)-3-oxo-2-phenylcyclopenta-1,4-diene-1-carboxylate
CID 102235999
ethyl benzoate;toluene
CID 23150750
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate?
The IUPAC name of ethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate (CID 116851673) is ethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate?
The canonical SMILES for ethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate is CCOC(=O)C1=C(c2ccc(C)cc2)OC(=O)C1=O.
What is the InChIKey of ethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate?
The InChIKey is ATUSROLTEYTAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c1-3-18-13(16)10-11(15)14(17)19-12(10)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate?
ethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)-4,5-dioxofuran-3-carboxylate is sourced from PubChem (CID 116851673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).