(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione

C28H20ClNO3 — CID 108598801

IUPAC(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1ccccc1
InChIInChI=1S/C28H20ClNO3/c1-17-14-15-20(29)16-23(17)30-25(19-9-3-2-4-10-19)24(27(32)28(30)33)26(31)22-13-7-11-18-8-5-6-12-21(18)22/h2-16,25,31H,1H3/b26-24-
InChIKeyZFQMRGUXKIISNO-LCUIJRPUSA-N
MW453.93 g/mol
LogP6.43
Rot. Bonds3

About (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108598801) has the molecular formula C28H20ClNO3 and a molecular weight of 453.93 g/mol. Its IUPAC name is (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108598801
Molecular FormulaC28H20ClNO3
Molecular Weight453.93 g/mol
Exact Mass453.11
IUPAC Name(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1ccccc1
InChIInChI=1S/C28H20ClNO3/c1-17-14-15-20(29)16-23(17)30-25(19-9-3-2-4-10-19)24(27(32)28(30)33)26(31)22-13-7-11-18-8-5-6-12-21(18)22/h2-16,25,31H,1H3/b26-24-
InChIKeyZFQMRGUXKIISNO-LCUIJRPUSA-N
XLogP6.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 56.43
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-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587535
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598770
(4Z)-1-(4-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591882
(4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638795
(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598769
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593406
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108595100
(4E)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598809
(4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677403
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593416
(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591795
(4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678272

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108598801) is (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is Cc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1ccccc1.
What is the InChIKey of (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is ZFQMRGUXKIISNO-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H20ClNO3/c1-17-14-15-20(29)16-23(17)30-25(19-9-3-2-4-10-19)24(27(32)28(30)33)26(31)22-13-7-11-18-8-5-6-12-21(18)22/h2-16,25,31H,1H3/b26-24-.
What are the key properties of (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 453.93 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108598801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).