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

C24H26N2O4 — CID 108640470

IUPAC(4Z)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)N(C)CCO3)C1c1ccccc1
InChIInChI=1S/C24H26N2O4/c1-3-4-12-26-21(16-8-6-5-7-9-16)20(23(28)24(26)29)22(27)17-10-11-19-18(15-17)25(2)13-14-30-19/h5-11,15,21,27H,3-4,12-14H2,1-2H3/b22-20-
InChIKeyDWTVVUTWNNEFQL-XDOYNYLZSA-N
MW406.48 g/mol
LogP3.74
Rot. Bonds5

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

(4Z)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108640470) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108640470
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(4Z)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)N(C)CCO3)C1c1ccccc1
InChIInChI=1S/C24H26N2O4/c1-3-4-12-26-21(16-8-6-5-7-9-16)20(23(28)24(26)29)22(27)17-10-11-19-18(15-17)25(2)13-14-30-19/h5-11,15,21,27H,3-4,12-14H2,1-2H3/b22-20-
InChIKeyDWTVVUTWNNEFQL-XDOYNYLZSA-N
XLogP3.74
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.74
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

(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640715
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108615957
4-[[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
CID 108598541
(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)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108665249
(4E)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621029
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612558
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612627
(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
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664727
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108635438
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586155

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108640470) is (4Z)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)N(C)CCO3)C1c1ccccc1.
What is the InChIKey of (4Z)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is DWTVVUTWNNEFQL-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-3-4-12-26-21(16-8-6-5-7-9-16)20(23(28)24(26)29)22(27)17-10-11-19-18(15-17)25(2)13-14-30-19/h5-11,15,21,27H,3-4,12-14H2,1-2H3/b22-20-.
What are the key properties of (4Z)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4Z)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 406.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108640470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).