(4Z)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C30H31NO6 — CID 108716779

IUPAC(4Z)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2ccc(O)c(OCC)c2)c1
InChIInChI=1S/C30H31NO6/c1-5-36-23-9-7-8-21(15-23)28(33)26-27(20-12-13-24(32)25(16-20)37-6-2)31(30(35)29(26)34)17-22-14-18(3)10-11-19(22)4/h7-16,27,32-33H,5-6,17H2,1-4H3/b28-26-
InChIKeyBPPJVOYOIMHNNX-SGEDCAFJSA-N
MW501.58 g/mol
LogP5.43
Rot. Bonds8

About (4Z)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4Z)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108716779) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4Z)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108716779
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name(4Z)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2ccc(O)c(OCC)c2)c1
InChIInChI=1S/C30H31NO6/c1-5-36-23-9-7-8-21(15-23)28(33)26-27(20-12-13-24(32)25(16-20)37-6-2)31(30(35)29(26)34)17-22-14-18(3)10-11-19(22)4/h7-16,27,32-33H,5-6,17H2,1-4H3/b28-26-
InChIKeyBPPJVOYOIMHNNX-SGEDCAFJSA-N
XLogP5.43
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-5-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108719561
(4E)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108716786
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108585390
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108715589
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6121662
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108715398
(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594411
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4633447
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592430
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108715420
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171246
(4E)-1-[2-(diethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6122380

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108716779) is (4Z)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2ccc(O)c(OCC)c2)c1.
What is the InChIKey of (4Z)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is BPPJVOYOIMHNNX-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H31NO6/c1-5-36-23-9-7-8-21(15-23)28(33)26-27(20-12-13-24(32)25(16-20)37-6-2)31(30(35)29(26)34)17-22-14-18(3)10-11-19(22)4/h7-16,27,32-33H,5-6,17H2,1-4H3/b28-26-.
What are the key properties of (4Z)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4Z)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 501.58 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[(2,5-dimethylphenyl)methyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108716779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).