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

C29H23NO3 — CID 108638795

IUPAC(4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2ccccc2)c1C
InChIInChI=1S/C29H23NO3/c1-18-10-8-17-24(19(18)2)30-26(21-12-4-3-5-13-21)25(28(32)29(30)33)27(31)23-16-9-14-20-11-6-7-15-22(20)23/h3-17,26,31H,1-2H3/b27-25-
InChIKeyNIPQMVYZBLJCIR-RFBIWTDZSA-N
MW433.51 g/mol
LogP6.08
Rot. Bonds3

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

(4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108638795) has the molecular formula C29H23NO3 and a molecular weight of 433.51 g/mol. Its IUPAC name is (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108638795
Molecular FormulaC29H23NO3
Molecular Weight433.51 g/mol
Exact Mass433.17
IUPAC Name(4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2ccccc2)c1C
InChIInChI=1S/C29H23NO3/c1-18-10-8-17-24(19(18)2)30-26(21-12-4-3-5-13-21)25(28(32)29(30)33)27(31)23-16-9-14-20-11-6-7-15-22(20)23/h3-17,26,31H,1-2H3/b27-25-
InChIKeyNIPQMVYZBLJCIR-RFBIWTDZSA-N
XLogP6.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.08
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)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650895
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108595100
(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598801
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108718630
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576064
(4E)-1-(2,3-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638779
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638836
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638777
(4Z)-1-(3-bromophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678272
(4Z)-1-(4-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591882
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579272
(4E)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582487

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108638795) is (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is Cc1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2ccccc2)c1C.
What is the InChIKey of (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is NIPQMVYZBLJCIR-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H23NO3/c1-18-10-8-17-24(19(18)2)30-26(21-12-4-3-5-13-21)25(28(32)29(30)33)27(31)23-16-9-14-20-11-6-7-15-22(20)23/h3-17,26,31H,1-2H3/b27-25-.
What are the key properties of (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 433.51 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108638795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).