(2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione

C25H14ClFO4 — CID 122370127

IUPAC(2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESO=C1C2=C(C(=O)c3ccccc31)[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)c1ccc(F)cc1)O2
InChIInChI=1S/C25H14ClFO4/c26-15-9-5-13(6-10-15)19-20-22(29)17-3-1-2-4-18(17)23(30)25(20)31-24(19)21(28)14-7-11-16(27)12-8-14/h1-12,19,24H/t19-,24-/m0/s1
InChIKeyQXRBHDUCWLEDGJ-CYFREDJKSA-N
MW432.83 g/mol
LogP5.18
Rot. Bonds3

About (2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione

(2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione (PubChem CID 122370127) has the molecular formula C25H14ClFO4 and a molecular weight of 432.83 g/mol. Its IUPAC name is (2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name(2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
PubChem CID122370127
Molecular FormulaC25H14ClFO4
Molecular Weight432.83 g/mol
Exact Mass432.06
IUPAC Name(2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESO=C1C2=C(C(=O)c3ccccc31)[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)c1ccc(F)cc1)O2
InChIInChI=1S/C25H14ClFO4/c26-15-9-5-13(6-10-15)19-20-22(29)17-3-1-2-4-18(17)23(30)25(20)31-24(19)21(28)14-7-11-16(27)12-8-14/h1-12,19,24H/t19-,24-/m0/s1
InChIKeyQXRBHDUCWLEDGJ-CYFREDJKSA-N
XLogP5.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.83
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione with MolForge

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Related Compounds

(2R,3R)-2-benzoyl-3-(4-chlorophenyl)-2,3-dihydroindeno[1,2-b]furan-4-one
CID 73332929
(2R,3R)-2-benzoyl-3-(4-bromophenyl)-2,3-dihydroindeno[1,2-b]furan-4-one
CID 102218399
(2R,3S)-2-benzoyl-3-(2-chlorophenyl)-2,3-dihydroindeno[1,2-b]furan-4-one
CID 102218401
[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate
CID 44514579
(4S,5R)-5-benzoyl-4-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 57333501
2-(4-fluorobenzoyl)indene-1,3-dione
CID 122369754
[(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone
CID 162649705
17-(4-chlorophenyl)-16-(4-methylbenzoyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
CID 71544989
bis(4-chlorophenyl)methanone;bis(4-fluorophenyl)methanone
CID 159883474
(1S,2R,3aR)-7-chloro-2-(4-fluorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98195794
[(2S,4R,5R)-2-benzoyl-5-(4-fluorobenzoyl)-1,3-dioxolan-4-yl]-phenylmethanone
CID 25112566
2-(4-chlorophenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 3788609

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of (2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione (CID 122370127) is (2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for (2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for (2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione is O=C1C2=C(C(=O)c3ccccc31)[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)c1ccc(F)cc1)O2.
What is the InChIKey of (2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The InChIKey is QXRBHDUCWLEDGJ-CYFREDJKSA-N. The full InChI is InChI=1S/C25H14ClFO4/c26-15-9-5-13(6-10-15)19-20-22(29)17-3-1-2-4-18(17)23(30)25(20)31-24(19)21(28)14-7-11-16(27)12-8-14/h1-12,19,24H/t19-,24-/m0/s1.
What are the key properties of (2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
(2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione has a molecular weight of 432.83 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 122370127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).