1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C33H29NO5 — CID 3381383

IUPAC1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C33H29NO5/c1-22-13-15-25(16-14-22)31(35)29-30(34(33(37)32(29)36)20-23-9-5-3-6-10-23)26-17-18-27(28(19-26)38-2)39-21-24-11-7-4-8-12-24/h3-19,30,35H,20-21H2,1-2H3
InChIKeyTWCYFENXJORMDU-UHFFFAOYSA-N
MW519.60 g/mol
LogP6.20
Rot. Bonds8

About 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3381383) has the molecular formula C33H29NO5 and a molecular weight of 519.60 g/mol. Its IUPAC name is 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID3381383
Molecular FormulaC33H29NO5
Molecular Weight519.60 g/mol
Exact Mass519.20
IUPAC Name1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C33H29NO5/c1-22-13-15-25(16-14-22)31(35)29-30(34(33(37)32(29)36)20-23-9-5-3-6-10-23)26-17-18-27(28(19-26)38-2)39-21-24-11-7-4-8-12-24/h3-19,30,35H,20-21H2,1-2H3
InChIKeyTWCYFENXJORMDU-UHFFFAOYSA-N
XLogP6.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 56.20
H-Bond Donors ≤ 51
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,5R)-1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98511997
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 3373994
(5R)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 94483867
5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3415016
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6161399
4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4072864
1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2891265
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6260248
(4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6197647
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 3280238
1-benzyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3413873
(4E,5S)-1-benzyl-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 98101523

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 3381383) is 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is TWCYFENXJORMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO5/c1-22-13-15-25(16-14-22)31(35)29-30(34(33(37)32(29)36)20-23-9-5-3-6-10-23)26-17-18-27(28(19-26)38-2)39-21-24-11-7-4-8-12-24/h3-19,30,35H,20-21H2,1-2H3.
What are the key properties of 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 519.60 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3381383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).