phenyl 3-oxo-1H-2-benzofuran-1-carboxylate

C15H10O4 — CID 174731238

IUPACphenyl 3-oxo-1H-2-benzofuran-1-carboxylate
SMILESO=C1OC(C(=O)Oc2ccccc2)c2ccccc21
InChIInChI=1S/C15H10O4/c16-14-12-9-5-4-8-11(12)13(19-14)15(17)18-10-6-2-1-3-7-10/h1-9,13H
InChIKeyOQKQFRDDFKQXTG-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.50
Rot. Bonds2

About phenyl 3-oxo-1H-2-benzofuran-1-carboxylate

phenyl 3-oxo-1H-2-benzofuran-1-carboxylate (PubChem CID 174731238) has the molecular formula C15H10O4 and a molecular weight of 254.24 g/mol. Its IUPAC name is phenyl 3-oxo-1H-2-benzofuran-1-carboxylate.

Molecular Properties

Compound Namephenyl 3-oxo-1H-2-benzofuran-1-carboxylate
PubChem CID174731238
Molecular FormulaC15H10O4
Molecular Weight254.24 g/mol
Exact Mass254.06
IUPAC Namephenyl 3-oxo-1H-2-benzofuran-1-carboxylate
SMILESO=C1OC(C(=O)Oc2ccccc2)c2ccccc21
InChIInChI=1S/C15H10O4/c16-14-12-9-5-4-8-11(12)13(19-14)15(17)18-10-6-2-1-3-7-10/h1-9,13H
InChIKeyOQKQFRDDFKQXTG-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(1R)-3-oxo-1H-2-benzofuran-1-carboxylate
CID 6946870
3-but-1-en-2-yl-3H-2-benzofuran-1-one
CID 57033471
(3S)-3-phenyl-3H-2-benzofuran-1-one
CID 725855
phenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 176879243
3-fluoro-3H-2-benzofuran-1-one
CID 10197780
(3S)-3-amino-3H-2-benzofuran-1-one
CID 163831945
phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 580412
trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 15685593
3-(2-chloro-2-phenylethyl)-3H-2-benzofuran-1-one
CID 15255317
phenyl 3-(phenylcarbamoyl)oxirane-2-carboxylate
CID 13150870
3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one
CID 86305943
phenyl 1,3-dithiolane-2-carboxylate
CID 23338919

Frequently Asked Questions

What is the IUPAC name of phenyl 3-oxo-1H-2-benzofuran-1-carboxylate?
The IUPAC name of phenyl 3-oxo-1H-2-benzofuran-1-carboxylate (CID 174731238) is phenyl 3-oxo-1H-2-benzofuran-1-carboxylate.
What is the SMILES notation for phenyl 3-oxo-1H-2-benzofuran-1-carboxylate?
The canonical SMILES for phenyl 3-oxo-1H-2-benzofuran-1-carboxylate is O=C1OC(C(=O)Oc2ccccc2)c2ccccc21.
What is the InChIKey of phenyl 3-oxo-1H-2-benzofuran-1-carboxylate?
The InChIKey is OQKQFRDDFKQXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O4/c16-14-12-9-5-4-8-11(12)13(19-14)15(17)18-10-6-2-1-3-7-10/h1-9,13H.
What are the key properties of phenyl 3-oxo-1H-2-benzofuran-1-carboxylate?
phenyl 3-oxo-1H-2-benzofuran-1-carboxylate has a molecular weight of 254.24 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-oxo-1H-2-benzofuran-1-carboxylate is sourced from PubChem (CID 174731238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).