4-benzoyl-5-phenyl(2,3-13C2)furan-2,3-dione

C17H10O4 — CID 11680721

IUPAC4-benzoyl-5-phenyl(2,3-13C2)furan-2,3-dione
SMILESO=C(C1=C(c2ccccc2)O[13C](=O)[13C]1=O)c1ccccc1
InChIInChI=1S/C17H10O4/c18-14(11-7-3-1-4-8-11)13-15(19)17(20)21-16(13)12-9-5-2-6-10-12/h1-10H/i15+1,17+1
InChIKeyJSNKUVWINRORKZ-YSNSLIITSA-N
MW280.25 g/mol
LogP2.41
Rot. Bonds3

About 4-benzoyl-5-phenyl(2,3-13C2)furan-2,3-dione

4-benzoyl-5-phenyl(2,3-13C2)furan-2,3-dione (PubChem CID 11680721) has the molecular formula C17H10O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 4-benzoyl-5-phenyl(2,3-13C2)furan-2,3-dione.

Molecular Properties

Compound Name4-benzoyl-5-phenyl(2,3-13C2)furan-2,3-dione
PubChem CID11680721
Molecular FormulaC17H10O4
Molecular Weight280.25 g/mol
Exact Mass280.06
IUPAC Name4-benzoyl-5-phenyl(2,3-13C2)furan-2,3-dione
SMILESO=C(C1=C(c2ccccc2)O[13C](=O)[13C]1=O)c1ccccc1
InChIInChI=1S/C17H10O4/c18-14(11-7-3-1-4-8-11)13-15(19)17(20)21-16(13)12-9-5-2-6-10-12/h1-10H/i15+1,17+1
InChIKeyJSNKUVWINRORKZ-YSNSLIITSA-N
XLogP2.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3E)-4-benzoyl-3-(4-benzoyl-2-oxo-5-phenylfuran-3-ylidene)-5-phenylfuran-2-one
CID 9498278
5-benzoyl-6-(4-bromophenyl)-3-phenyliminopyran-2,4-dione
CID 9498320
diphenylmethanone
CID 3102
2-benzoyl-3-phenylcyclopent-2-en-1-one
CID 15207511
phenyl-(4-phenylphenyl)methanone
CID 155775877
(2-methylidene-5-phenyl-3H-furan-4-yl)-phenylmethanone
CID 10467875
diphenylmethanone;gold
CID 174931146
bis(diphenylmethanone);dihydrochloride
CID 69107757
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838
phenyl-(2-tritiophenyl)methanone
CID 54288877
2-benzoyl-3-phenylcyclohex-2-en-1-one
CID 102055351

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-5-phenyl(2,3-13C2)furan-2,3-dione?
The IUPAC name of 4-benzoyl-5-phenyl(2,3-13C2)furan-2,3-dione (CID 11680721) is 4-benzoyl-5-phenyl(2,3-13C2)furan-2,3-dione.
What is the SMILES notation for 4-benzoyl-5-phenyl(2,3-13C2)furan-2,3-dione?
The canonical SMILES for 4-benzoyl-5-phenyl(2,3-13C2)furan-2,3-dione is O=C(C1=C(c2ccccc2)O[13C](=O)[13C]1=O)c1ccccc1.
What is the InChIKey of 4-benzoyl-5-phenyl(2,3-13C2)furan-2,3-dione?
The InChIKey is JSNKUVWINRORKZ-YSNSLIITSA-N. The full InChI is InChI=1S/C17H10O4/c18-14(11-7-3-1-4-8-11)13-15(19)17(20)21-16(13)12-9-5-2-6-10-12/h1-10H/i15+1,17+1.
What are the key properties of 4-benzoyl-5-phenyl(2,3-13C2)furan-2,3-dione?
4-benzoyl-5-phenyl(2,3-13C2)furan-2,3-dione has a molecular weight of 280.25 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-5-phenyl(2,3-13C2)furan-2,3-dione is sourced from PubChem (CID 11680721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).