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

C30H29NO6 — CID 108678368

IUPACpropyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCCC)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C30H29NO6/c1-3-18-36-24-16-12-21(13-17-24)27(32)25-26(20-8-6-5-7-9-20)31(29(34)28(25)33)23-14-10-22(11-15-23)30(35)37-19-4-2/h5-17,26,32H,3-4,18-19H2,1-2H3/b27-25+
InChIKeyTYMMLTIBWQOTHV-IMVLJIQESA-N
MW499.56 g/mol
LogP5.67
Rot. Bonds9

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

propyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (PubChem CID 108678368) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is propyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
PubChem CID108678368
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Namepropyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCCC)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C30H29NO6/c1-3-18-36-24-16-12-21(13-17-24)27(32)25-26(20-8-6-5-7-9-20)31(29(34)28(25)33)23-14-10-22(11-15-23)30(35)37-19-4-2/h5-17,26,32H,3-4,18-19H2,1-2H3/b27-25+
InChIKeyTYMMLTIBWQOTHV-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 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673498
(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678537
propyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714077
propyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108708701
propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678159
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639053
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108675212
4-[(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678454
ethyl 4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682002
(4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616816
(4E)-4-[hydroxy(phenyl)methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597642
propyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672618

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
The IUPAC name of propyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (CID 108678368) is propyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for propyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
The canonical SMILES for propyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is CCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCCC)cc3)C2c2ccccc2)cc1.
What is the InChIKey of propyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
The InChIKey is TYMMLTIBWQOTHV-IMVLJIQESA-N. The full InChI is InChI=1S/C30H29NO6/c1-3-18-36-24-16-12-21(13-17-24)27(32)25-26(20-8-6-5-7-9-20)31(29(34)28(25)33)23-14-10-22(11-15-23)30(35)37-19-4-2/h5-17,26,32H,3-4,18-19H2,1-2H3/b27-25+.
What are the key properties of propyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
propyl 4-[(4E)-4-[hydroxy-(4-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 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108678368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).