6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate

C23H21FNO5- — CID 7430052

IUPAC6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate
SMILESO=C([O-])CCCCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C23H22FNO5/c24-17-11-7-10-16(14-17)20-19(21(28)15-8-3-1-4-9-15)22(29)23(30)25(20)13-6-2-5-12-18(26)27/h1,3-4,7-11,14,20,28H,2,5-6,12-13H2,(H,26,27)/p-1/t20-/m1/s1
InChIKeyVRGOSILQXMDKIC-HXUWFJFHSA-M
MW410.42 g/mol
LogP2.56
Rot. Bonds8

About 6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate

6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate (PubChem CID 7430052) has the molecular formula C23H21FNO5- and a molecular weight of 410.42 g/mol. Its IUPAC name is 6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate.

Molecular Properties

Compound Name6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate
PubChem CID7430052
Molecular FormulaC23H21FNO5-
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate
SMILESO=C([O-])CCCCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C23H22FNO5/c24-17-11-7-10-16(14-17)20-19(21(28)15-8-3-1-4-9-15)22(29)23(30)25(20)13-6-2-5-12-18(26)27/h1,3-4,7-11,14,20,28H,2,5-6,12-13H2,(H,26,27)/p-1/t20-/m1/s1
InChIKeyVRGOSILQXMDKIC-HXUWFJFHSA-M
XLogP2.56
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-2-(3-fluorophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoate
CID 7106972
3-[2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 3140872
4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
CID 6969029
(5S)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 7098555
3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate
CID 7368232
6-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 5310646
(5R)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7065495
6-[(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoate
CID 7410020
(5S)-1-benzyl-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 26771893
4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
CID 5128537
4-[(2S,3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5443429
4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
CID 5441843

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate?
The IUPAC name of 6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate (CID 7430052) is 6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate.
What is the SMILES notation for 6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate?
The canonical SMILES for 6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate is O=C([O-])CCCCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1cccc(F)c1.
What is the InChIKey of 6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate?
The InChIKey is VRGOSILQXMDKIC-HXUWFJFHSA-M. The full InChI is InChI=1S/C23H22FNO5/c24-17-11-7-10-16(14-17)20-19(21(28)15-8-3-1-4-9-15)22(29)23(30)25(20)13-6-2-5-12-18(26)27/h1,3-4,7-11,14,20,28H,2,5-6,12-13H2,(H,26,27)/p-1/t20-/m1/s1.
What are the key properties of 6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate?
6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate has a molecular weight of 410.42 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate is sourced from PubChem (CID 7430052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).