(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione

C28H27NO5 — CID 108599422

IUPAC(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccc(OC)c3)C2c2ccccc2)cc1C
InChIInChI=1S/C28H27NO5/c1-4-34-23-14-13-21(15-18(23)2)26(30)24-25(20-10-6-5-7-11-20)29(28(32)27(24)31)17-19-9-8-12-22(16-19)33-3/h5-16,25,30H,4,17H2,1-3H3/b26-24-
InChIKeyHKSOWFATPGFXGU-LCUIJRPUSA-N
MW457.53 g/mol
LogP5.02
Rot. Bonds7

About (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108599422) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
PubChem CID108599422
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccc(OC)c3)C2c2ccccc2)cc1C
InChIInChI=1S/C28H27NO5/c1-4-34-23-14-13-21(15-18(23)2)26(30)24-25(20-10-6-5-7-11-20)29(28(32)27(24)31)17-19-9-8-12-22(16-19)33-3/h5-16,25,30H,4,17H2,1-3H3/b26-24-
InChIKeyHKSOWFATPGFXGU-LCUIJRPUSA-N
XLogP5.02
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.02
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

(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689484
(4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689488
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594255
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6020421
4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
CID 108598566
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720833
(4Z)-5-[4-(dimethylamino)phenyl]-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108707290
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108716617
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590343
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594216
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108634524
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108716655

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione (CID 108599422) is (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccc(OC)c3)C2c2ccccc2)cc1C.
What is the InChIKey of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is HKSOWFATPGFXGU-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H27NO5/c1-4-34-23-14-13-21(15-18(23)2)26(30)24-25(20-10-6-5-7-11-20)29(28(32)27(24)31)17-19-9-8-12-22(16-19)33-3/h5-16,25,30H,4,17H2,1-3H3/b26-24-.
What are the key properties of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 457.53 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108599422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).