(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

C27H32N2O5 — CID 108621029

IUPAC(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
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)N(C)CCO3)C1c1ccccc1OC(C)C
InChIInChI=1S/C27H32N2O5/c1-5-6-13-29-24(19-9-7-8-10-21(19)34-17(2)3)23(26(31)27(29)32)25(30)18-11-12-22-20(16-18)28(4)14-15-33-22/h7-12,16-17,24,30H,5-6,13-15H2,1-4H3/b25-23+
InChIKeyCAWDWFONQNWROT-WJTDDFOZSA-N
MW464.56 g/mol
LogP4.52
Rot. Bonds7

About (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

(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 (PubChem CID 108621029) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID108621029
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(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
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)N(C)CCO3)C1c1ccccc1OC(C)C
InChIInChI=1S/C27H32N2O5/c1-5-6-13-29-24(19-9-7-8-10-21(19)34-17(2)3)23(26(31)27(29)32)25(30)18-11-12-22-20(16-18)28(4)14-15-33-22/h7-12,16-17,24,30H,5-6,13-15H2,1-4H3/b25-23+
InChIKeyCAWDWFONQNWROT-WJTDDFOZSA-N
XLogP4.52
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.52
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

(4Z)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640470
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614747
(4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621031
(4Z)-1-butyl-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621006
(4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108597506
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621139
(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
(4Z)-1-butyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621038
(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
(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)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621120
(4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701825

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)N(C)CCO3)C1c1ccccc1OC(C)C.
What is the InChIKey of (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?
The InChIKey is CAWDWFONQNWROT-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-5-6-13-29-24(19-9-7-8-10-21(19)34-17(2)3)23(26(31)27(29)32)25(30)18-11-12-22-20(16-18)28(4)14-15-33-22/h7-12,16-17,24,30H,5-6,13-15H2,1-4H3/b25-23+.
What are the key properties of (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?
(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 has a molecular weight of 464.56 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 108621029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).