(3S)-3-[(3S)-3-(4-chlorophenyl)-2-oxo-1-benzofuran-3-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione

C24H15ClFNO4 — CID 139259500

IUPAC(3S)-3-[(3S)-3-(4-chlorophenyl)-2-oxo-1-benzofuran-3-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([C@@]2(c3ccc(Cl)cc3)C(=O)Oc3ccccc32)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C24H15ClFNO4/c25-15-7-5-14(6-8-15)24(18-3-1-2-4-20(18)31-23(24)30)19-13-21(28)27(22(19)29)17-11-9-16(26)10-12-17/h1-12,19H,13H2/t19-,24+/m1/s1
InChIKeyKLPNWWOSABSMJP-DVECYGJZSA-N
MW435.84 g/mol
LogP4.26
Rot. Bonds3

About (3S)-3-[(3S)-3-(4-chlorophenyl)-2-oxo-1-benzofuran-3-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione

(3S)-3-[(3S)-3-(4-chlorophenyl)-2-oxo-1-benzofuran-3-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione (PubChem CID 139259500) has the molecular formula C24H15ClFNO4 and a molecular weight of 435.84 g/mol. Its IUPAC name is (3S)-3-[(3S)-3-(4-chlorophenyl)-2-oxo-1-benzofuran-3-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(3S)-3-(4-chlorophenyl)-2-oxo-1-benzofuran-3-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
PubChem CID139259500
Molecular FormulaC24H15ClFNO4
Molecular Weight435.84 g/mol
Exact Mass435.07
IUPAC Name(3S)-3-[(3S)-3-(4-chlorophenyl)-2-oxo-1-benzofuran-3-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([C@@]2(c3ccc(Cl)cc3)C(=O)Oc3ccccc32)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C24H15ClFNO4/c25-15-7-5-14(6-8-15)24(18-3-1-2-4-20(18)31-23(24)30)19-13-21(28)27(22(19)29)17-11-9-16(26)10-12-17/h1-12,19H,13H2/t19-,24+/m1/s1
InChIKeyKLPNWWOSABSMJP-DVECYGJZSA-N
XLogP4.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3S)-3-(4-chlorophenyl)-2-oxo-1-benzofuran-3-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(3S)-3-(4-chlorophenyl)-2-oxo-1-benzofuran-3-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione (CID 139259500) is (3S)-3-[(3S)-3-(4-chlorophenyl)-2-oxo-1-benzofuran-3-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(3S)-3-(4-chlorophenyl)-2-oxo-1-benzofuran-3-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(3S)-3-(4-chlorophenyl)-2-oxo-1-benzofuran-3-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione is O=C1C[C@@H]([C@@]2(c3ccc(Cl)cc3)C(=O)Oc3ccccc32)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (3S)-3-[(3S)-3-(4-chlorophenyl)-2-oxo-1-benzofuran-3-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The InChIKey is KLPNWWOSABSMJP-DVECYGJZSA-N. The full InChI is InChI=1S/C24H15ClFNO4/c25-15-7-5-14(6-8-15)24(18-3-1-2-4-20(18)31-23(24)30)19-13-21(28)27(22(19)29)17-11-9-16(26)10-12-17/h1-12,19H,13H2/t19-,24+/m1/s1.
What are the key properties of (3S)-3-[(3S)-3-(4-chlorophenyl)-2-oxo-1-benzofuran-3-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
(3S)-3-[(3S)-3-(4-chlorophenyl)-2-oxo-1-benzofuran-3-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione has a molecular weight of 435.84 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-3-(4-chlorophenyl)-2-oxo-1-benzofuran-3-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 139259500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).