(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione

C17H11NO6 — CID 7113811

IUPAC(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione
SMILESO=C1O[C@H](c2cccc([N+](=O)[O-])c2)/C(=C(\O)c2ccccc2)C1=O
InChIInChI=1S/C17H11NO6/c19-14(10-5-2-1-3-6-10)13-15(20)17(21)24-16(13)11-7-4-8-12(9-11)18(22)23/h1-9,16,19H/b14-13-/t16-/m1/s1
InChIKeyVCVWSRHVMHLGJU-OMACXJQVSA-N
MW325.28 g/mol
LogP2.73
Rot. Bonds3

About (4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione

(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione (PubChem CID 7113811) has the molecular formula C17H11NO6 and a molecular weight of 325.28 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione
PubChem CID7113811
Molecular FormulaC17H11NO6
Molecular Weight325.28 g/mol
Exact Mass325.06
IUPAC Name(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione
SMILESO=C1O[C@H](c2cccc([N+](=O)[O-])c2)/C(=C(\O)c2ccccc2)C1=O
InChIInChI=1S/C17H11NO6/c19-14(10-5-2-1-3-6-10)13-15(20)17(21)24-16(13)11-7-4-8-12(9-11)18(22)23/h1-9,16,19H/b14-13-/t16-/m1/s1
InChIKeyVCVWSRHVMHLGJU-OMACXJQVSA-N
XLogP2.73
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.73
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,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione
CID 98381913
1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 3799341
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 5336879
(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 39853058
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
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1119656
N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 1372706
(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1334872
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 6961548
4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 2908305
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 126477588

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione?
The IUPAC name of (4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione (CID 7113811) is (4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione?
The canonical SMILES for (4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione is O=C1O[C@H](c2cccc([N+](=O)[O-])c2)/C(=C(\O)c2ccccc2)C1=O.
What is the InChIKey of (4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione?
The InChIKey is VCVWSRHVMHLGJU-OMACXJQVSA-N. The full InChI is InChI=1S/C17H11NO6/c19-14(10-5-2-1-3-6-10)13-15(20)17(21)24-16(13)11-7-4-8-12(9-11)18(22)23/h1-9,16,19H/b14-13-/t16-/m1/s1.
What are the key properties of (4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione?
(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione has a molecular weight of 325.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione is sourced from PubChem (CID 7113811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).