(4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione

C30H24ClNO4 — CID 108677444

IUPAC(4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2cccc3ccccc23)cc1C
InChIInChI=1S/C30H24ClNO4/c1-17-16-25(36-3)18(2)15-24(17)28(33)26-27(23-10-6-8-19-7-4-5-9-22(19)23)32(30(35)29(26)34)21-13-11-20(31)12-14-21/h4-16,27,33H,1-3H3/b28-26+
InChIKeyOJEABDHPLRXCRT-BYCLXTJYSA-N
MW497.98 g/mol
LogP6.74
Rot. Bonds4

About (4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione

(4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108677444) has the molecular formula C30H24ClNO4 and a molecular weight of 497.98 g/mol. Its IUPAC name is (4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID108677444
Molecular FormulaC30H24ClNO4
Molecular Weight497.98 g/mol
Exact Mass497.14
IUPAC Name(4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2cccc3ccccc23)cc1C
InChIInChI=1S/C30H24ClNO4/c1-17-16-25(36-3)18(2)15-24(17)28(33)26-27(23-10-6-8-19-7-4-5-9-22(19)23)32(30(35)29(26)34)21-13-11-20(31)12-14-21/h4-16,27,33H,1-3H3/b28-26+
InChIKeyOJEABDHPLRXCRT-BYCLXTJYSA-N
XLogP6.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 56.74
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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677363
(4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677403
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579440
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677515
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638913
(4E)-1-(3,4-dichlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108680560
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677306
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677431
(4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600046
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677188
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108650849
(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578833

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108677444) is (4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2cccc3ccccc23)cc1C.
What is the InChIKey of (4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is OJEABDHPLRXCRT-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H24ClNO4/c1-17-16-25(36-3)18(2)15-24(17)28(33)26-27(23-10-6-8-19-7-4-5-9-22(19)23)32(30(35)29(26)34)21-13-11-20(31)12-14-21/h4-16,27,33H,1-3H3/b28-26+.
What are the key properties of (4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
(4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 497.98 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108677444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).