propyl 3-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C27H24N2O5 — CID 108714020

IUPACpropyl 3-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2cccc(C)c2)c1
InChIInChI=1S/C27H24N2O5/c1-3-14-34-27(33)20-8-5-9-21(16-20)29-23(19-7-4-6-17(2)15-19)22(25(31)26(29)32)24(30)18-10-12-28-13-11-18/h4-13,15-16,23,30H,3,14H2,1-2H3/b24-22+
InChIKeyQCQDSHKKEUTOIW-ZNTNEXAZSA-N
MW456.50 g/mol
LogP4.58
Rot. Bonds6

About propyl 3-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

propyl 3-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108714020) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is propyl 3-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 3-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108714020
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Namepropyl 3-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2cccc(C)c2)c1
InChIInChI=1S/C27H24N2O5/c1-3-14-34-27(33)20-8-5-9-21(16-20)29-23(19-7-4-6-17(2)15-19)22(25(31)26(29)32)24(30)18-10-12-28-13-11-18/h4-13,15-16,23,30H,3,14H2,1-2H3/b24-22+
InChIKeyQCQDSHKKEUTOIW-ZNTNEXAZSA-N
XLogP4.58
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.58
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-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714005
propyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714077
propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673284
propyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714019
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583711
propyl 3-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714035
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-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673323
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
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713063
ethyl 3-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108670296

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of propyl 3-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108714020) is propyl 3-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for propyl 3-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for propyl 3-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2cccc(C)c2)c1.
What is the InChIKey of propyl 3-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is QCQDSHKKEUTOIW-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-3-14-34-27(33)20-8-5-9-21(16-20)29-23(19-7-4-6-17(2)15-19)22(25(31)26(29)32)24(30)18-10-12-28-13-11-18/h4-13,15-16,23,30H,3,14H2,1-2H3/b24-22+.
What are the key properties of propyl 3-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
propyl 3-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 456.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108714020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).