(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione

C17H10ClNO6 — CID 98381913

IUPAC(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione
SMILESO=C1O[C@@H](c2cccc([N+](=O)[O-])c2)/C(=C(\O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H10ClNO6/c18-11-6-4-9(5-7-11)14(20)13-15(21)17(22)25-16(13)10-2-1-3-12(8-10)19(23)24/h1-8,16,20H/b14-13-/t16-/m0/s1
InChIKeyZXUMCKDJBBAFKA-FIPLFPIMSA-N
MW359.72 g/mol
LogP3.38
Rot. Bonds3

About (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione

(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione (PubChem CID 98381913) has the molecular formula C17H10ClNO6 and a molecular weight of 359.72 g/mol. Its IUPAC name is (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione
PubChem CID98381913
Molecular FormulaC17H10ClNO6
Molecular Weight359.72 g/mol
Exact Mass359.02
IUPAC Name(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione
SMILESO=C1O[C@@H](c2cccc([N+](=O)[O-])c2)/C(=C(\O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H10ClNO6/c18-11-6-4-9(5-7-11)14(20)13-15(21)17(22)25-16(13)10-2-1-3-12(8-10)19(23)24/h1-8,16,20H/b14-13-/t16-/m0/s1
InChIKeyZXUMCKDJBBAFKA-FIPLFPIMSA-N
XLogP3.38
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.72
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione
CID 7113811
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]oxolane-2,3-dione
CID 6224267
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1294804
(4Z,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6344278
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 98333782
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1294799
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 41034355
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 73453314
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3130782
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 124523610
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6120004
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1116551

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione?
The IUPAC name of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione (CID 98381913) is (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione?
The canonical SMILES for (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione is O=C1O[C@@H](c2cccc([N+](=O)[O-])c2)/C(=C(\O)c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione?
The InChIKey is ZXUMCKDJBBAFKA-FIPLFPIMSA-N. The full InChI is InChI=1S/C17H10ClNO6/c18-11-6-4-9(5-7-11)14(20)13-15(21)17(22)25-16(13)10-2-1-3-12(8-10)19(23)24/h1-8,16,20H/b14-13-/t16-/m0/s1.
What are the key properties of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione?
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione has a molecular weight of 359.72 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione is sourced from PubChem (CID 98381913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).