propyl 3-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C30H29NO5 — CID 108714005

IUPACpropyl 3-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(CC)cc3)C2c2cccc(C)c2)c1
InChIInChI=1S/C30H29NO5/c1-4-16-36-30(35)23-10-7-11-24(18-23)31-26(22-9-6-8-19(3)17-22)25(28(33)29(31)34)27(32)21-14-12-20(5-2)13-15-21/h6-15,17-18,26,32H,4-5,16H2,1-3H3/b27-25+
InChIKeyIANRNGZQUAWQPS-IMVLJIQESA-N
MW483.56 g/mol
LogP5.75
Rot. Bonds7

About propyl 3-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

propyl 3-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108714005) has the molecular formula C30H29NO5 and a molecular weight of 483.56 g/mol. Its IUPAC name is propyl 3-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 3-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108714005
Molecular FormulaC30H29NO5
Molecular Weight483.56 g/mol
Exact Mass483.20
IUPAC Namepropyl 3-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(CC)cc3)C2c2cccc(C)c2)c1
InChIInChI=1S/C30H29NO5/c1-4-16-36-30(35)23-10-7-11-24(18-23)31-26(22-9-6-8-19(3)17-22)25(28(33)29(31)34)27(32)21-14-12-20(5-2)13-15-21/h6-15,17-18,26,32H,4-5,16H2,1-3H3/b27-25+
InChIKeyIANRNGZQUAWQPS-IMVLJIQESA-N
XLogP5.75
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714020
propyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714077
propyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714019
propyl 3-[(3Z)-3-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714022
propyl 3-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714052
propyl 3-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714035
ethyl 3-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108670296
propyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678210
propyl 3-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714003
propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678183
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618717
propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673284

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of propyl 3-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108714005) is propyl 3-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for propyl 3-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for propyl 3-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(CC)cc3)C2c2cccc(C)c2)c1.
What is the InChIKey of propyl 3-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is IANRNGZQUAWQPS-IMVLJIQESA-N. The full InChI is InChI=1S/C30H29NO5/c1-4-16-36-30(35)23-10-7-11-24(18-23)31-26(22-9-6-8-19(3)17-22)25(28(33)29(31)34)27(32)21-14-12-20(5-2)13-15-21/h6-15,17-18,26,32H,4-5,16H2,1-3H3/b27-25+.
What are the key properties of propyl 3-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
propyl 3-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 483.56 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108714005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).