(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C33H43ClN2O5 — CID 124523610

IUPAC(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C33H43ClN2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-35-30(26-17-16-18-28(24-26)36(40)41)29(32(38)33(35)39)31(37)25-19-21-27(34)22-20-25/h16-22,24,30,37H,2-15,23H2,1H3/t30-/m0/s1
InChIKeySQXQRYOKLRHIHU-PMERELPUSA-N
MW583.17 g/mol
LogP9.15
Rot. Bonds18

About (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione

(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 124523610) has the molecular formula C33H43ClN2O5 and a molecular weight of 583.17 g/mol. Its IUPAC name is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID124523610
Molecular FormulaC33H43ClN2O5
Molecular Weight583.17 g/mol
Exact Mass582.29
IUPAC Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCCCCCCCCCCCCCCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C33H43ClN2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-35-30(26-17-16-18-28(24-26)36(40)41)29(32(38)33(35)39)31(37)25-19-21-27(34)22-20-25/h16-22,24,30,37H,2-15,23H2,1H3/t30-/m0/s1
InChIKeySQXQRYOKLRHIHU-PMERELPUSA-N
XLogP9.15
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.17
LogP ≤ 59.15
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 129374257
(4E,5S)-1-hexadecyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98381078
(4E,5S)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98397794
(4Z)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 128963275
(4Z,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6344278
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione
CID 29098034
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3130782
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108641564
4-[(2S,3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 98376019
4-[(2S,3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5443429
4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
CID 6969029
(4E,5S)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98329838

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 124523610) is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione is CCCCCCCCCCCCCCCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is SQXQRYOKLRHIHU-PMERELPUSA-N. The full InChI is InChI=1S/C33H43ClN2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-35-30(26-17-16-18-28(24-26)36(40)41)29(32(38)33(35)39)31(37)25-19-21-27(34)22-20-25/h16-22,24,30,37H,2-15,23H2,1H3/t30-/m0/s1.
What are the key properties of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 583.17 g/mol, XLogP of 9.15, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 124523610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).