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

C23H18N2O7 — CID 98378425

IUPAC(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H18N2O7/c1-31-15-10-8-14(9-11-15)21(26)19-20(17-6-2-3-7-18(17)25(29)30)24(23(28)22(19)27)13-16-5-4-12-32-16/h2-12,20,26H,13H2,1H3/b21-19+/t20-/m1/s1
InChIKeyAZDQISOGYPWNQF-YDJIHCHBSA-N
MW434.40 g/mol
LogP3.82
Rot. Bonds6

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

(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98378425) has the molecular formula C23H18N2O7 and a molecular weight of 434.40 g/mol. Its IUPAC name is (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID98378425
Molecular FormulaC23H18N2O7
Molecular Weight434.40 g/mol
Exact Mass434.11
IUPAC Name(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H18N2O7/c1-31-15-10-8-14(9-11-15)21(26)19-20(17-6-2-3-7-18(17)25(29)30)24(23(28)22(19)27)13-16-5-4-12-32-16/h2-12,20,26H,13H2,1H3/b21-19+/t20-/m1/s1
InChIKeyAZDQISOGYPWNQF-YDJIHCHBSA-N
XLogP3.82
TPSA123.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.82
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-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3300578
1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3655646
(4E,5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6997912
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1298032
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 1120756
(4E,5S)-5-(2,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98112353
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3407205
6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 2878347
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613413
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612394
(5S)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 7411557
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 40637419

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione (CID 98378425) is (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is AZDQISOGYPWNQF-YDJIHCHBSA-N. The full InChI is InChI=1S/C23H18N2O7/c1-31-15-10-8-14(9-11-15)21(26)19-20(17-6-2-3-7-18(17)25(29)30)24(23(28)22(19)27)13-16-5-4-12-32-16/h2-12,20,26H,13H2,1H3/b21-19+/t20-/m1/s1.
What are the key properties of (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 434.40 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98378425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).