(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione

C27H27NO4 — CID 108621139

IUPAC(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3ccccc3c2)C1c1ccccc1OC(C)C
InChIInChI=1S/C27H27NO4/c1-4-15-28-24(21-11-7-8-12-22(21)32-17(2)3)23(26(30)27(28)31)25(29)20-14-13-18-9-5-6-10-19(18)16-20/h5-14,16-17,24,29H,4,15H2,1-3H3/b25-23+
InChIKeyDIXFZEJSIWPNCJ-WJTDDFOZSA-N
MW429.52 g/mol
LogP5.46
Rot. Bonds6

About (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione

(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108621139) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108621139
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3ccccc3c2)C1c1ccccc1OC(C)C
InChIInChI=1S/C27H27NO4/c1-4-15-28-24(21-11-7-8-12-22(21)32-17(2)3)23(26(30)27(28)31)25(29)20-14-13-18-9-5-6-10-19(18)16-20/h5-14,16-17,24,29H,4,15H2,1-3H3/b25-23+
InChIKeyDIXFZEJSIWPNCJ-WJTDDFOZSA-N
XLogP5.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621120
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621089
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621110
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621114
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652224
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621112
(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
(4Z)-1-butyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621038
(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)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108585965
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108620908

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108621139) is (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3ccccc3c2)C1c1ccccc1OC(C)C.
What is the InChIKey of (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is DIXFZEJSIWPNCJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H27NO4/c1-4-15-28-24(21-11-7-8-12-22(21)32-17(2)3)23(26(30)27(28)31)25(29)20-14-13-18-9-5-6-10-19(18)16-20/h5-14,16-17,24,29H,4,15H2,1-3H3/b25-23+.
What are the key properties of (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 429.52 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108621139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).