propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

C30H29NO6 — CID 108678159

IUPACpropyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCCC)c3)C2c2ccccc2)c1
InChIInChI=1S/C30H29NO6/c1-3-16-36-24-15-9-12-21(19-24)27(32)25-26(20-10-6-5-7-11-20)31(29(34)28(25)33)23-14-8-13-22(18-23)30(35)37-17-4-2/h5-15,18-19,26,32H,3-4,16-17H2,1-2H3/b27-25+
InChIKeyWKSRUBGJGUKTCM-IMVLJIQESA-N
MW499.56 g/mol
LogP5.67
Rot. Bonds9

About propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (PubChem CID 108678159) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
PubChem CID108678159
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Namepropyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCCC)c3)C2c2ccccc2)c1
InChIInChI=1S/C30H29NO6/c1-3-16-36-24-15-9-12-21(19-24)27(32)25-26(20-10-6-5-7-11-20)31(29(34)28(25)33)23-14-8-13-22(18-23)30(35)37-17-4-2/h5-15,18-19,26,32H,3-4,16-17H2,1-2H3/b27-25+
InChIKeyWKSRUBGJGUKTCM-IMVLJIQESA-N
XLogP5.67
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 55.67
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

propyl 3-[(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678161
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597733
propyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108708615
(4E)-4-[hydroxy(phenyl)methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597642
propyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678210
propyl 3-[(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678215
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682746
propyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108708701
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597648
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638337
(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638594
propyl 3-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678184

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
The IUPAC name of propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (CID 108678159) is propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
The canonical SMILES for propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCCC)c3)C2c2ccccc2)c1.
What is the InChIKey of propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
The InChIKey is WKSRUBGJGUKTCM-IMVLJIQESA-N. The full InChI is InChI=1S/C30H29NO6/c1-3-16-36-24-15-9-12-21(19-24)27(32)25-26(20-10-6-5-7-11-20)31(29(34)28(25)33)23-14-8-13-22(18-23)30(35)37-17-4-2/h5-15,18-19,26,32H,3-4,16-17H2,1-2H3/b27-25+.
What are the key properties of propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate has a molecular weight of 499.56 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108678159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).