(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione

C29H28N4O4 — CID 108725218

IUPAC(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCN1CCN(c2ccc(N3C(=O)C(=O)/C(=C(\O)c4ccc5c(c4)CCO5)C3c3ccncc3)cc2)CC1
InChIInChI=1S/C29H28N4O4/c1-31-13-15-32(16-14-31)22-3-5-23(6-4-22)33-26(19-8-11-30-12-9-19)25(28(35)29(33)36)27(34)21-2-7-24-20(18-21)10-17-37-24/h2-9,11-12,18,26,34H,10,13-17H2,1H3/b27-25-
InChIKeySYKFFYRHHVKUMI-RFBIWTDZSA-N
MW496.57 g/mol
LogP3.39
Rot. Bonds4

About (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108725218) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108725218
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCN1CCN(c2ccc(N3C(=O)C(=O)/C(=C(\O)c4ccc5c(c4)CCO5)C3c3ccncc3)cc2)CC1
InChIInChI=1S/C29H28N4O4/c1-31-13-15-32(16-14-31)22-3-5-23(6-4-22)33-26(19-8-11-30-12-9-19)25(28(35)29(33)36)27(34)21-2-7-24-20(18-21)10-17-37-24/h2-9,11-12,18,26,34H,10,13-17H2,1H3/b27-25-
InChIKeySYKFFYRHHVKUMI-RFBIWTDZSA-N
XLogP3.39
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108725171
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633259
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108631970
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108669869
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108642187
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633173
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582269
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633316
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108673822
(4Z)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635128
(4Z)-1-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108682979
(4Z)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634616

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108725218) is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is CN1CCN(c2ccc(N3C(=O)C(=O)/C(=C(\O)c4ccc5c(c4)CCO5)C3c3ccncc3)cc2)CC1.
What is the InChIKey of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is SYKFFYRHHVKUMI-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-31-13-15-32(16-14-31)22-3-5-23(6-4-22)33-26(19-8-11-30-12-9-19)25(28(35)29(33)36)27(34)21-2-7-24-20(18-21)10-17-37-24/h2-9,11-12,18,26,34H,10,13-17H2,1H3/b27-25-.
What are the key properties of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 496.57 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108725218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).