(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

C26H22N2O6 — CID 1120756

IUPAC(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H22N2O6/c1-34-19-13-11-18(12-14-19)24(29)22-23(20-9-5-6-10-21(20)28(32)33)27(26(31)25(22)30)16-15-17-7-3-2-4-8-17/h2-14,23,29H,15-16H2,1H3/t23-/m1/s1
InChIKeyBQKDSYHMXUZLST-HSZRJFAPSA-N
MW458.47 g/mol
LogP4.27
Rot. Bonds7

About (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 1120756) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID1120756
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H22N2O6/c1-34-19-13-11-18(12-14-19)24(29)22-23(20-9-5-6-10-21(20)28(32)33)27(26(31)25(22)30)16-15-17-7-3-2-4-8-17/h2-14,23,29H,15-16H2,1H3/t23-/m1/s1
InChIKeyBQKDSYHMXUZLST-HSZRJFAPSA-N
XLogP4.27
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.27
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

(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 131665820
6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 2878347
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3407205
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 6035197
(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 98378425
1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3300578
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3404007
(4E)-4-[hydroxy(phenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 57398000
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3404594
5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3693829
5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3403995
(5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 41040329

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 1120756) is (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is BQKDSYHMXUZLST-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-34-19-13-11-18(12-14-19)24(29)22-23(20-9-5-6-10-21(20)28(32)33)27(26(31)25(22)30)16-15-17-7-3-2-4-8-17/h2-14,23,29H,15-16H2,1H3/t23-/m1/s1.
What are the key properties of (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 458.47 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1120756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).