(1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate

C16H10O5 — CID 54004932

IUPAC(1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2)C(=O)OC3=O)cc1
InChIInChI=1S/C16H10O5/c1-9-2-4-10(5-3-9)14(17)20-11-6-7-12-13(8-11)16(19)21-15(12)18/h2-8H,1H3
InChIKeyKOEQOMGUZFGDGO-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.52
Rot. Bonds2

About (1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate

(1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate (PubChem CID 54004932) has the molecular formula C16H10O5 and a molecular weight of 282.25 g/mol. Its IUPAC name is (1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate.

Molecular Properties

Compound Name(1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate
PubChem CID54004932
Molecular FormulaC16H10O5
Molecular Weight282.25 g/mol
Exact Mass282.05
IUPAC Name(1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2)C(=O)OC3=O)cc1
InChIInChI=1S/C16H10O5/c1-9-2-4-10(5-3-9)14(17)20-11-6-7-12-13(8-11)16(19)21-15(12)18/h2-8H,1H3
InChIKeyKOEQOMGUZFGDGO-UHFFFAOYSA-N
XLogP2.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate
CID 91132241
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 140945683
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 89404579
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 166171269
CID 174076604
CID 174076604
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione
CID 10874832
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
[4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 102479836

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate?
The IUPAC name of (1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate (CID 54004932) is (1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate.
What is the SMILES notation for (1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate?
The canonical SMILES for (1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc3c(c2)C(=O)OC3=O)cc1.
What is the InChIKey of (1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate?
The InChIKey is KOEQOMGUZFGDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O5/c1-9-2-4-10(5-3-9)14(17)20-11-6-7-12-13(8-11)16(19)21-15(12)18/h2-8H,1H3.
What are the key properties of (1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate?
(1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate has a molecular weight of 282.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate is sourced from PubChem (CID 54004932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).