5-benzoylfuran-2-carboxylate

C12H7O4- — CID 5064810

IUPAC5-benzoylfuran-2-carboxylate
SMILESO=C([O-])c1ccc(C(=O)c2ccccc2)o1
InChIInChI=1S/C12H8O4/c13-11(8-4-2-1-3-5-8)9-6-7-10(16-9)12(14)15/h1-7H,(H,14,15)/p-1
InChIKeyBQGFSTMQCIGZFC-UHFFFAOYSA-M
MW215.18 g/mol
LogP0.87
Rot. Bonds3

About 5-benzoylfuran-2-carboxylate

5-benzoylfuran-2-carboxylate (PubChem CID 5064810) has the molecular formula C12H7O4- and a molecular weight of 215.18 g/mol. Its IUPAC name is 5-benzoylfuran-2-carboxylate.

Molecular Properties

Compound Name5-benzoylfuran-2-carboxylate
PubChem CID5064810
Molecular FormulaC12H7O4-
Molecular Weight215.18 g/mol
Exact Mass215.03
IUPAC Name5-benzoylfuran-2-carboxylate
SMILESO=C([O-])c1ccc(C(=O)c2ccccc2)o1
InChIInChI=1S/C12H8O4/c13-11(8-4-2-1-3-5-8)9-6-7-10(16-9)12(14)15/h1-7H,(H,14,15)/p-1
InChIKeyBQGFSTMQCIGZFC-UHFFFAOYSA-M
XLogP0.87
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-benzoylfuran-2-yl)-phenylmethanone
CID 22336637
5-benzoyl-N,N-diethylfuran-2-carboxamide
CID 692790
5-benzoyl-N-(4-hydroxyphenyl)furan-2-carboxamide
CID 777098
diphenylmethanone
CID 3102
benzoate tetrahydrate
CID 18510013
aluminum dibenzoate
CID 18679092
cerium(3+) tribenzoate
CID 6452877
cobalt(3+) tribenzoate
CID 20537733
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421
calcium dibenzoate
CID 90470399
cadmium(2+) benzoate
CID 22051861

Frequently Asked Questions

What is the IUPAC name of 5-benzoylfuran-2-carboxylate?
The IUPAC name of 5-benzoylfuran-2-carboxylate (CID 5064810) is 5-benzoylfuran-2-carboxylate.
What is the SMILES notation for 5-benzoylfuran-2-carboxylate?
The canonical SMILES for 5-benzoylfuran-2-carboxylate is O=C([O-])c1ccc(C(=O)c2ccccc2)o1.
What is the InChIKey of 5-benzoylfuran-2-carboxylate?
The InChIKey is BQGFSTMQCIGZFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8O4/c13-11(8-4-2-1-3-5-8)9-6-7-10(16-9)12(14)15/h1-7H,(H,14,15)/p-1.
What are the key properties of 5-benzoylfuran-2-carboxylate?
5-benzoylfuran-2-carboxylate has a molecular weight of 215.18 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoylfuran-2-carboxylate is sourced from PubChem (CID 5064810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).