(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C25H20ClN3O4 — CID 108633316

IUPAC(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(c4ccc(Cl)cc4)C3c3ccncc3)cc21
InChIInChI=1S/C25H20ClN3O4/c1-28-12-13-33-20-7-2-16(14-19(20)28)23(30)21-22(15-8-10-27-11-9-15)29(25(32)24(21)31)18-5-3-17(26)4-6-18/h2-11,14,22,30H,12-13H2,1H3/b23-21-
InChIKeyFOJDGNIGVFUVLJ-LNVKXUELSA-N
MW461.91 g/mol
LogP4.19
Rot. Bonds3

About (4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108633316) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is (4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108633316
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Name(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(c4ccc(Cl)cc4)C3c3ccncc3)cc21
InChIInChI=1S/C25H20ClN3O4/c1-28-12-13-33-20-7-2-16(14-19(20)28)23(30)21-22(15-8-10-27-11-9-15)29(25(32)24(21)31)18-5-3-17(26)4-6-18/h2-11,14,22,30H,12-13H2,1H3/b23-21-
InChIKeyFOJDGNIGVFUVLJ-LNVKXUELSA-N
XLogP4.19
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.19
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

N-[3-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108594057
(4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665510
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616461
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634941
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108665938
(4Z)-1-cyclohexyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634586
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632107
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
(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
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108604897
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108583974
(4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589189

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (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) is (4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(c4ccc(Cl)cc4)C3c3ccncc3)cc21.
What is the InChIKey of (4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is FOJDGNIGVFUVLJ-LNVKXUELSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-28-12-13-33-20-7-2-16(14-19(20)28)23(30)21-22(15-8-10-27-11-9-15)29(25(32)24(21)31)18-5-3-17(26)4-6-18/h2-11,14,22,30H,12-13H2,1H3/b23-21-.
What are the key properties of (4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 461.91 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108633316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).