6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid

C23H22ClNO5 — CID 98378645

IUPAC6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClNO5/c24-17-12-10-15(11-13-17)20-19(21(28)16-7-3-1-4-8-16)22(29)23(30)25(20)14-6-2-5-9-18(26)27/h1,3-4,7-8,10-13,20,28H,2,5-6,9,14H2,(H,26,27)/b21-19+/t20-/m1/s1
InChIKeyNLUXHGGVSHOLTL-YDJIHCHBSA-N
MW427.88 g/mol
LogP4.41
Rot. Bonds8

About 6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid

6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid (PubChem CID 98378645) has the molecular formula C23H22ClNO5 and a molecular weight of 427.88 g/mol. Its IUPAC name is 6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
PubChem CID98378645
Molecular FormulaC23H22ClNO5
Molecular Weight427.88 g/mol
Exact Mass427.12
IUPAC Name6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClNO5/c24-17-12-10-15(11-13-17)20-19(21(28)16-7-3-1-4-8-16)22(29)23(30)25(20)14-6-2-5-9-18(26)27/h1,3-4,7-8,10-13,20,28H,2,5-6,9,14H2,(H,26,27)/b21-19+/t20-/m1/s1
InChIKeyNLUXHGGVSHOLTL-YDJIHCHBSA-N
XLogP4.41
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

6-[(2R,3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98377367
4-[(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
CID 5349101
4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 28629042
6-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 5310646
4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
CID 5441843
4-[(2R,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 40644559
6-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 6614976
4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5345561
(4E,5S)-5-(4-chlorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6550019
4-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]butanoic acid
CID 1122775
4-[(4E,5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]butanoic acid
CID 5443445
6-[(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 5345304

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The IUPAC name of 6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid (CID 98378645) is 6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The InChIKey is NLUXHGGVSHOLTL-YDJIHCHBSA-N. The full InChI is InChI=1S/C23H22ClNO5/c24-17-12-10-15(11-13-17)20-19(21(28)16-7-3-1-4-8-16)22(29)23(30)25(20)14-6-2-5-9-18(26)27/h1,3-4,7-8,10-13,20,28H,2,5-6,9,14H2,(H,26,27)/b21-19+/t20-/m1/s1.
What are the key properties of 6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid has a molecular weight of 427.88 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 98378645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).