4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzaldehyde

C25H19NO5 — CID 59447774

IUPAC4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzaldehyde
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C=O)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C25H19NO5/c1-31-20-13-9-18(10-14-20)23(28)21-22(17-5-3-2-4-6-17)26(25(30)24(21)29)19-11-7-16(15-27)8-12-19/h2-15,22,28H,1H3/b23-21-
InChIKeyDLIAEXKWSAAYIS-LNVKXUELSA-N
MW413.43 g/mol
LogP4.13
Rot. Bonds5

About 4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzaldehyde

4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzaldehyde (PubChem CID 59447774) has the molecular formula C25H19NO5 and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzaldehyde
PubChem CID59447774
Molecular FormulaC25H19NO5
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Name4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzaldehyde
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C=O)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C25H19NO5/c1-31-20-13-9-18(10-14-20)23(28)21-22(17-5-3-2-4-6-17)26(25(30)24(21)29)19-11-7-16(15-27)8-12-19/h2-15,22,28H,1H3/b23-21-
InChIKeyDLIAEXKWSAAYIS-LNVKXUELSA-N
XLogP4.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678546
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 5441845
(5S)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 7420614
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377511
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98327994
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606567
(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 98327440
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597778
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 5441812
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 41042862
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616825
4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 2878203

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzaldehyde?
The IUPAC name of 4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzaldehyde (CID 59447774) is 4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzaldehyde.
What is the SMILES notation for 4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzaldehyde?
The canonical SMILES for 4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzaldehyde is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C=O)cc3)C2c2ccccc2)cc1.
What is the InChIKey of 4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzaldehyde?
The InChIKey is DLIAEXKWSAAYIS-LNVKXUELSA-N. The full InChI is InChI=1S/C25H19NO5/c1-31-20-13-9-18(10-14-20)23(28)21-22(17-5-3-2-4-6-17)26(25(30)24(21)29)19-11-7-16(15-27)8-12-19/h2-15,22,28H,1H3/b23-21-.
What are the key properties of 4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzaldehyde?
4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzaldehyde has a molecular weight of 413.43 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzaldehyde is sourced from PubChem (CID 59447774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).