propan-2-yl 4-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate

C28H24N2O6 — CID 108673173

IUPACpropan-2-yl 4-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCO4)C2c2cccnc2)cc1
InChIInChI=1S/C28H24N2O6/c1-16(2)36-28(34)17-5-8-21(9-6-17)30-24(20-4-3-12-29-15-20)23(26(32)27(30)33)25(31)19-7-10-22-18(14-19)11-13-35-22/h3-10,12,14-16,24,31H,11,13H2,1-2H3/b25-23-
InChIKeyODNQCYMATWPOIW-BZZOAKBMSA-N
MW484.51 g/mol
LogP4.21
Rot. Bonds5

About propan-2-yl 4-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate

propan-2-yl 4-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate (PubChem CID 108673173) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is propan-2-yl 4-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
PubChem CID108673173
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC Namepropan-2-yl 4-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCO4)C2c2cccnc2)cc1
InChIInChI=1S/C28H24N2O6/c1-16(2)36-28(34)17-5-8-21(9-6-17)30-24(20-4-3-12-29-15-20)23(26(32)27(30)33)25(31)19-7-10-22-18(14-19)11-13-35-22/h3-10,12,14-16,24,31H,11,13H2,1-2H3/b25-23-
InChIKeyODNQCYMATWPOIW-BZZOAKBMSA-N
XLogP4.21
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

propan-2-yl 4-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108708499
propan-2-yl 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673110
N-[3-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108592088
propan-2-yl 4-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678013
4-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108673607
propan-2-yl 4-[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673151
propyl 3-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673346
(4Z)-1-(3-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108673433
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108631970
propan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678011
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-phenyl-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108599167
(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629428

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
The IUPAC name of propan-2-yl 4-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate (CID 108673173) is propan-2-yl 4-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate is CC(C)OC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCO4)C2c2cccnc2)cc1.
What is the InChIKey of propan-2-yl 4-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
The InChIKey is ODNQCYMATWPOIW-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-16(2)36-28(34)17-5-8-21(9-6-17)30-24(20-4-3-12-29-15-20)23(26(32)27(30)33)25(31)19-7-10-22-18(14-19)11-13-35-22/h3-10,12,14-16,24,31H,11,13H2,1-2H3/b25-23-.
What are the key properties of propan-2-yl 4-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?
propan-2-yl 4-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate has a molecular weight of 484.51 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108673173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).