2-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetonitrile

C21H18N2O5 — CID 1092560

IUPAC2-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetonitrile
SMILESCOc1ccc([C@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2CC#N)c(OC)c1
InChIInChI=1S/C21H18N2O5/c1-27-14-8-9-15(16(12-14)28-2)18-17(19(24)13-6-4-3-5-7-13)20(25)21(26)23(18)11-10-22/h3-9,12,18,24H,11H2,1-2H3/t18-/m0/s1
InChIKeyDVFWNFGLZJFJEP-SFHVURJKSA-N
MW378.38 g/mol
LogP2.65
Rot. Bonds5

About 2-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetonitrile

2-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetonitrile (PubChem CID 1092560) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetonitrile
PubChem CID1092560
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name2-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetonitrile
SMILESCOc1ccc([C@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2CC#N)c(OC)c1
InChIInChI=1S/C21H18N2O5/c1-27-14-8-9-15(16(12-14)28-2)18-17(19(24)13-6-4-3-5-7-13)20(25)21(26)23(18)11-10-22/h3-9,12,18,24H,11H2,1-2H3/t18-/m0/s1
InChIKeyDVFWNFGLZJFJEP-SFHVURJKSA-N
XLogP2.65
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-benzyl-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5290910
(4E,5R)-5-(2,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98378017
2-[(2R)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 1046669
(5R)-1-(2,2-dimethoxyethyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1092527
(5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 1117340
4-[(2S,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5443443
3-[2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4751457
5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 2888952
(4Z)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5389184
5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5123298
(4E,5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98113151
(4E,5S)-5-(2,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98112353

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetonitrile?
The IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetonitrile (CID 1092560) is 2-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetonitrile is COc1ccc([C@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2CC#N)c(OC)c1.
What is the InChIKey of 2-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetonitrile?
The InChIKey is DVFWNFGLZJFJEP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-27-14-8-9-15(16(12-14)28-2)18-17(19(24)13-6-4-3-5-7-13)20(25)21(26)23(18)11-10-22/h3-9,12,18,24H,11H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetonitrile?
2-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetonitrile has a molecular weight of 378.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]acetonitrile is sourced from PubChem (CID 1092560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).