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

C31H20ClNO3 — CID 108677403

IUPAC(4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(Cl)cc2)C(c2cccc3ccccc23)/C1=C(\O)c1cccc2ccccc12
InChIInChI=1S/C31H20ClNO3/c32-21-15-17-22(18-16-21)33-28(25-13-5-9-19-7-1-3-11-23(19)25)27(30(35)31(33)36)29(34)26-14-6-10-20-8-2-4-12-24(20)26/h1-18,28,34H/b29-27+
InChIKeyKXSUCEVAIAIHOZ-ORIPQNMZSA-N
MW489.96 g/mol
LogP7.27
Rot. Bonds3

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

(4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108677403) has the molecular formula C31H20ClNO3 and a molecular weight of 489.96 g/mol. Its IUPAC name is (4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID108677403
Molecular FormulaC31H20ClNO3
Molecular Weight489.96 g/mol
Exact Mass489.11
IUPAC Name(4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(Cl)cc2)C(c2cccc3ccccc23)/C1=C(\O)c1cccc2ccccc12
InChIInChI=1S/C31H20ClNO3/c32-21-15-17-22(18-16-21)33-28(25-13-5-9-19-7-1-3-11-23(19)25)27(30(35)31(33)36)29(34)26-14-6-10-20-8-2-4-12-24(20)26/h1-18,28,34H/b29-27+
InChIKeyKXSUCEVAIAIHOZ-ORIPQNMZSA-N
XLogP7.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.96
LogP ≤ 57.27
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

(4E)-5-(2-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644906
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677363
(4E)-5-(2-fluorophenyl)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108644648
(4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677444
(4Z)-1-(4-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677392
4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108651156
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677188
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677378
(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598801
(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108674881
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632358
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677307

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108677403) is (4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(Cl)cc2)C(c2cccc3ccccc23)/C1=C(\O)c1cccc2ccccc12.
What is the InChIKey of (4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is KXSUCEVAIAIHOZ-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H20ClNO3/c32-21-15-17-22(18-16-21)33-28(25-13-5-9-19-7-1-3-11-23(19)25)27(30(35)31(33)36)29(34)26-14-6-10-20-8-2-4-12-24(20)26/h1-18,28,34H/b29-27+.
What are the key properties of (4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
(4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 489.96 g/mol, XLogP of 7.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108677403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).