ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C26H20N2O7 — CID 1372210

IUPACethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H20N2O7/c1-2-35-26(32)17-12-14-18(15-13-17)27-22(19-10-6-7-11-20(19)28(33)34)21(24(30)25(27)31)23(29)16-8-4-3-5-9-16/h3-15,22,29H,2H2,1H3/t22-/m0/s1
InChIKeyMUNFMSVWPMUZLX-QFIPXVFZSA-N
MW472.45 g/mol
LogP4.40
Rot. Bonds6

About ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 1372210) has the molecular formula C26H20N2O7 and a molecular weight of 472.45 g/mol. Its IUPAC name is ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID1372210
Molecular FormulaC26H20N2O7
Molecular Weight472.45 g/mol
Exact Mass472.13
IUPAC Nameethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H20N2O7/c1-2-35-26(32)17-12-14-18(15-13-17)27-22(19-10-6-7-11-20(19)28(33)34)21(24(30)25(27)31)23(29)16-8-4-3-5-9-16/h3-15,22,29H,2H2,1H3/t22-/m0/s1
InChIKeyMUNFMSVWPMUZLX-QFIPXVFZSA-N
XLogP4.40
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3731059
ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 98375233
(5S)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 1108811
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5441886
ethyl 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685118
(4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 98318599
(5R)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 41038867
ethyl 4-[2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 3851348
ethyl 4-[(2R,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 5437202
ethyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 3282251
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 6156580
ethyl 4-[(3E)-2-(3-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108681960

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 1372210) is ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is MUNFMSVWPMUZLX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H20N2O7/c1-2-35-26(32)17-12-14-18(15-13-17)27-22(19-10-6-7-11-20(19)28(33)34)21(24(30)25(27)31)23(29)16-8-4-3-5-9-16/h3-15,22,29H,2H2,1H3/t22-/m0/s1.
What are the key properties of ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 472.45 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 1372210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).