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

C25H23NO3 — CID 108652224

IUPAC(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3ccccc3c2)C1c1ccccc1C
InChIInChI=1S/C25H23NO3/c1-3-14-26-22(20-11-7-4-8-16(20)2)21(24(28)25(26)29)23(27)19-13-12-17-9-5-6-10-18(17)15-19/h4-13,15,22,27H,3,14H2,1-2H3/b23-21+
InChIKeyHBEHQHKFMGSDGO-XTQSDGFTSA-N
MW385.46 g/mol
LogP4.98
Rot. Bonds4

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

(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108652224) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108652224
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3ccccc3c2)C1c1ccccc1C
InChIInChI=1S/C25H23NO3/c1-3-14-26-22(20-11-7-4-8-16(20)2)21(24(28)25(26)29)23(27)19-13-12-17-9-5-6-10-18(17)15-19/h4-13,15,22,27H,3,14H2,1-2H3/b23-21+
InChIKeyHBEHQHKFMGSDGO-XTQSDGFTSA-N
XLogP4.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652218
(4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652189
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621139
(4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652098
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652173
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108650397
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108635765
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637541
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652293
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650919
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637534
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652118

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione (CID 108652224) is (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3ccccc3c2)C1c1ccccc1C.
What is the InChIKey of (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is HBEHQHKFMGSDGO-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H23NO3/c1-3-14-26-22(20-11-7-4-8-16(20)2)21(24(28)25(26)29)23(27)19-13-12-17-9-5-6-10-18(17)15-19/h4-13,15,22,27H,3,14H2,1-2H3/b23-21+.
What are the key properties of (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 385.46 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108652224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).