(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione

C30H31NO6 — CID 108675411

IUPAC(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(OCC)c(OC)c2)cc1
InChIInChI=1S/C30H31NO6/c1-5-16-37-23-13-10-20(11-14-23)28(32)26-27(21-12-15-24(36-6-2)25(18-21)35-4)31(30(34)29(26)33)22-9-7-8-19(3)17-22/h7-15,17-18,27,32H,5-6,16H2,1-4H3/b28-26-
InChIKeyFAHDIEXTHNQZSI-SGEDCAFJSA-N
MW501.58 g/mol
LogP5.82
Rot. Bonds9

About (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione

(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108675411) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108675411
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(OCC)c(OC)c2)cc1
InChIInChI=1S/C30H31NO6/c1-5-16-37-23-13-10-20(11-14-23)28(32)26-27(21-12-15-24(36-6-2)25(18-21)35-4)31(30(34)29(26)33)22-9-7-8-19(3)17-22/h7-15,17-18,27,32H,5-6,16H2,1-4H3/b28-26-
InChIKeyFAHDIEXTHNQZSI-SGEDCAFJSA-N
XLogP5.82
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.82
H-Bond Donors ≤ 51
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

(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618717
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108675376
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583721
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108680180
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108668297
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594850
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108668279
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584307
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594808
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108675362
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 98324217
(4Z)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108700530

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108675411) is (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(OCC)c(OC)c2)cc1.
What is the InChIKey of (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is FAHDIEXTHNQZSI-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H31NO6/c1-5-16-37-23-13-10-20(11-14-23)28(32)26-27(21-12-15-24(36-6-2)25(18-21)35-4)31(30(34)29(26)33)22-9-7-8-19(3)17-22/h7-15,17-18,27,32H,5-6,16H2,1-4H3/b28-26-.
What are the key properties of (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 501.58 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108675411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).