(4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione

C29H22ClNO3 — CID 108677474

IUPAC(4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(Cl)c3)C2c2cccc3ccccc23)cc1
InChIInChI=1S/C29H22ClNO3/c1-2-18-13-15-20(16-14-18)27(32)25-26(24-12-5-8-19-7-3-4-11-23(19)24)31(29(34)28(25)33)22-10-6-9-21(30)17-22/h3-17,26,32H,2H2,1H3/b27-25-
InChIKeyPVJMIPMMAODJID-RFBIWTDZSA-N
MW467.95 g/mol
LogP6.68
Rot. Bonds4

About (4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione

(4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108677474) has the molecular formula C29H22ClNO3 and a molecular weight of 467.95 g/mol. Its IUPAC name is (4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID108677474
Molecular FormulaC29H22ClNO3
Molecular Weight467.95 g/mol
Exact Mass467.13
IUPAC Name(4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(Cl)c3)C2c2cccc3ccccc23)cc1
InChIInChI=1S/C29H22ClNO3/c1-2-18-13-15-20(16-14-18)27(32)25-26(24-12-5-8-19-7-3-4-11-23(19)24)31(29(34)28(25)33)22-10-6-9-21(30)17-22/h3-17,26,32H,2H2,1H3/b27-25-
InChIKeyPVJMIPMMAODJID-RFBIWTDZSA-N
XLogP6.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 56.68
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)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677508
(4Z)-1-(3-chlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677489
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677515
(4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654786
(4E)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108680590
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650618
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108644718
(4E)-1-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638942
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677518
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578609
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108578862
(4E,5S)-1-(3-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5443463

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108677474) is (4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(Cl)c3)C2c2cccc3ccccc23)cc1.
What is the InChIKey of (4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is PVJMIPMMAODJID-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H22ClNO3/c1-2-18-13-15-20(16-14-18)27(32)25-26(24-12-5-8-19-7-3-4-11-23(19)24)31(29(34)28(25)33)22-10-6-9-21(30)17-22/h3-17,26,32H,2H2,1H3/b27-25-.
What are the key properties of (4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
(4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 467.95 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108677474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).