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

C30H31NO6 — CID 108667123

IUPAC(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OCCC)c3)C2c2ccccc2OC)c1
InChIInChI=1S/C30H31NO6/c1-4-16-36-22-12-8-10-20(18-22)28(32)26-27(24-14-6-7-15-25(24)35-3)31(30(34)29(26)33)21-11-9-13-23(19-21)37-17-5-2/h6-15,18-19,27,32H,4-5,16-17H2,1-3H3/b28-26+
InChIKeyVWUKNHOZCKFBOQ-BYCLXTJYSA-N
MW501.58 g/mol
LogP5.90
Rot. Bonds10

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

(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108667123) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108667123
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OCCC)c3)C2c2ccccc2OC)c1
InChIInChI=1S/C30H31NO6/c1-4-16-36-22-12-8-10-20(18-22)28(32)26-27(24-14-6-7-15-25(24)35-3)31(30(34)29(26)33)21-11-9-13-23(19-21)37-17-5-2/h6-15,18-19,27,32H,4-5,16-17H2,1-3H3/b28-26+
InChIKeyVWUKNHOZCKFBOQ-BYCLXTJYSA-N
XLogP5.90
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.90
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-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108667179
2-[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108667642
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108667154
(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108667178
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578634
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597733
(4E)-1-(3,5-dimethylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578766
(4E)-4-[hydroxy(phenyl)methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597642
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108667132
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108667164
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108614315
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108642386

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 108667123) is (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OCCC)c3)C2c2ccccc2OC)c1.
What is the InChIKey of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is VWUKNHOZCKFBOQ-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-4-16-36-22-12-8-10-20(18-22)28(32)26-27(24-14-6-7-15-25(24)35-3)31(30(34)29(26)33)21-11-9-13-23(19-21)37-17-5-2/h6-15,18-19,27,32H,4-5,16-17H2,1-3H3/b28-26+.
What are the key properties of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 501.58 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108667123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).