6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid

C23H21ClN2O7 — CID 2881899

IUPAC6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H21ClN2O7/c24-15-11-9-14(10-12-15)21(29)19-20(16-6-3-4-7-17(16)26(32)33)25(23(31)22(19)30)13-5-1-2-8-18(27)28/h3-4,6-7,9-12,20,29H,1-2,5,8,13H2,(H,27,28)
InChIKeyGQJVEIOPHXPTBK-UHFFFAOYSA-N
MW472.88 g/mol
LogP4.31
Rot. Bonds9

About 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid

6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid (PubChem CID 2881899) has the molecular formula C23H21ClN2O7 and a molecular weight of 472.88 g/mol. Its IUPAC name is 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
PubChem CID2881899
Molecular FormulaC23H21ClN2O7
Molecular Weight472.88 g/mol
Exact Mass472.10
IUPAC Name6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H21ClN2O7/c24-15-11-9-14(10-12-15)21(29)19-20(16-6-3-4-7-17(16)26(32)33)25(23(31)22(19)30)13-5-1-2-8-18(27)28/h3-4,6-7,9-12,20,29H,1-2,5,8,13H2,(H,27,28)
InChIKeyGQJVEIOPHXPTBK-UHFFFAOYSA-N
XLogP4.31
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.88
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 2878347
6-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 92849006
6-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98378645
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
2-[(2R,3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 6981368
(5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 41040329
4-[(3E)-2-(2-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5345476
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 5442314
4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 28629042
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 131665820
3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 5445876

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The IUPAC name of 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid (CID 2881899) is 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
The InChIKey is GQJVEIOPHXPTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O7/c24-15-11-9-14(10-12-15)21(29)19-20(16-6-3-4-7-17(16)26(32)33)25(23(31)22(19)30)13-5-1-2-8-18(27)28/h3-4,6-7,9-12,20,29H,1-2,5,8,13H2,(H,27,28).
What are the key properties of 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid?
6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid has a molecular weight of 472.88 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 2881899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).