(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C30H31NO5 — CID 108715658

IUPAC(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(/O)c3ccc(CC)cc3)C(=O)C(=O)N2c2ccc(C(C)C)cc2)ccc1O
InChIInChI=1S/C30H31NO5/c1-5-19-7-9-21(10-8-19)28(33)26-27(22-13-16-24(32)25(17-22)36-6-2)31(30(35)29(26)34)23-14-11-20(12-15-23)18(3)4/h7-18,27,32-33H,5-6H2,1-4H3/b28-26-
InChIKeyFFIYTIOZGCXLLU-SGEDCAFJSA-N
MW485.58 g/mol
LogP6.10
Rot. Bonds7

About (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108715658) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108715658
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(/O)c3ccc(CC)cc3)C(=O)C(=O)N2c2ccc(C(C)C)cc2)ccc1O
InChIInChI=1S/C30H31NO5/c1-5-19-7-9-21(10-8-19)28(33)26-27(22-13-16-24(32)25(17-22)36-6-2)31(30(35)29(26)34)23-14-11-20(12-15-23)18(3)4/h7-18,27,32-33H,5-6H2,1-4H3/b28-26-
InChIKeyFFIYTIOZGCXLLU-SGEDCAFJSA-N
XLogP6.10
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 56.10
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)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108715715
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108715718
(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108703750
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108715656
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108720352
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108715654
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108715719
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108581897
4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25041666
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108716288
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108716094
4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670615

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108715658) is (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(/O)c3ccc(CC)cc3)C(=O)C(=O)N2c2ccc(C(C)C)cc2)ccc1O.
What is the InChIKey of (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is FFIYTIOZGCXLLU-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H31NO5/c1-5-19-7-9-21(10-8-19)28(33)26-27(22-13-16-24(32)25(17-22)36-6-2)31(30(35)29(26)34)23-14-11-20(12-15-23)18(3)4/h7-18,27,32-33H,5-6H2,1-4H3/b28-26-.
What are the key properties of (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 485.58 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108715658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).