(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C30H31NO7 — CID 108702319

IUPAC(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C30H31NO7/c1-6-14-38-21-12-9-11-19(15-21)27(32)25-26(20-16-23(35-3)29(37-5)24(17-20)36-4)31(30(34)28(25)33)22-13-8-7-10-18(22)2/h7-13,15-17,26,32H,6,14H2,1-5H3/b27-25+
InChIKeyMFQORZYLPJIFCK-IMVLJIQESA-N
MW517.58 g/mol
LogP5.44
Rot. Bonds9

About (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108702319) has the molecular formula C30H31NO7 and a molecular weight of 517.58 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108702319
Molecular FormulaC30H31NO7
Molecular Weight517.58 g/mol
Exact Mass517.21
IUPAC Name(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C30H31NO7/c1-6-14-38-21-12-9-11-19(15-21)27(32)25-26(20-16-23(35-3)29(37-5)24(17-20)36-4)31(30(34)28(25)33)22-13-8-7-10-18(22)2/h7-13,15-17,26,32H,6,14H2,1-5H3/b27-25+
InChIKeyMFQORZYLPJIFCK-IMVLJIQESA-N
XLogP5.44
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702353
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651216
4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3376407
1-benzyl-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 5207950
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633114
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626505
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6120956
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108667123
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108579635
(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638594
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702744
(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577500

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 108702319) is (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is MFQORZYLPJIFCK-IMVLJIQESA-N. The full InChI is InChI=1S/C30H31NO7/c1-6-14-38-21-12-9-11-19(15-21)27(32)25-26(20-16-23(35-3)29(37-5)24(17-20)36-4)31(30(34)28(25)33)22-13-8-7-10-18(22)2/h7-13,15-17,26,32H,6,14H2,1-5H3/b27-25+.
What are the key properties of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 517.58 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108702319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).