1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione

C26H22ClNO5 — CID 3379649

IUPAC1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccccc2)ccc1O
InChIInChI=1S/C26H22ClNO5/c1-2-33-21-14-18(10-13-20(21)29)23-22(24(30)17-8-11-19(27)12-9-17)25(31)26(32)28(23)15-16-6-4-3-5-7-16/h3-14,23,29-30H,2,15H2,1H3
InChIKeyUMUOEPGSZMDCME-UHFFFAOYSA-N
MW463.92 g/mol
LogP5.07
Rot. Bonds6

About 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione

1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3379649) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID3379649
Molecular FormulaC26H22ClNO5
Molecular Weight463.92 g/mol
Exact Mass463.12
IUPAC Name1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccccc2)ccc1O
InChIInChI=1S/C26H22ClNO5/c1-2-33-21-14-18(10-13-20(21)29)23-22(24(30)17-8-11-19(27)12-9-17)25(31)26(32)28(23)15-16-6-4-3-5-7-16/h3-14,23,29-30H,2,15H2,1H3
InChIKeyUMUOEPGSZMDCME-UHFFFAOYSA-N
XLogP5.07
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)pyrrolidine-2,3-dione
CID 6169315
1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4631692
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 41066838
(4E)-1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6170077
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 73453316
(5S)-1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 41031139
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108715571
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3141383
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108716655
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
CID 5293065
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108716617
(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98317884

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 3379649) is 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccccc2)ccc1O.
What is the InChIKey of 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is UMUOEPGSZMDCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO5/c1-2-33-21-14-18(10-13-20(21)29)23-22(24(30)17-8-11-19(27)12-9-17)25(31)26(32)28(23)15-16-6-4-3-5-7-16/h3-14,23,29-30H,2,15H2,1H3.
What are the key properties of 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?
1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 463.92 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3379649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).