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

C28H20ClNO5 — CID 108676359

IUPAC(4Z)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C28H20ClNO5/c1-35-22-15-17(14-21(29)26(22)32)24-23(27(33)28(34)30(24)18-10-3-2-4-11-18)25(31)20-13-7-9-16-8-5-6-12-19(16)20/h2-15,24,31-32H,1H3/b25-23-
InChIKeyLJHDVHGIZHSRCK-BZZOAKBMSA-N
MW485.92 g/mol
LogP5.83
Rot. Bonds4

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

(4Z)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione (PubChem CID 108676359) has the molecular formula C28H20ClNO5 and a molecular weight of 485.92 g/mol. Its IUPAC name is (4Z)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione
PubChem CID108676359
Molecular FormulaC28H20ClNO5
Molecular Weight485.92 g/mol
Exact Mass485.10
IUPAC Name(4Z)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C28H20ClNO5/c1-35-22-15-17(14-21(29)26(22)32)24-23(27(33)28(34)30(24)18-10-3-2-4-11-18)25(31)20-13-7-9-16-8-5-6-12-19(16)20/h2-15,24,31-32H,1H3/b25-23-
InChIKeyLJHDVHGIZHSRCK-BZZOAKBMSA-N
XLogP5.83
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.92
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108676381
(4E)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108676336
(4E)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701998
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668968
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596796
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616703
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677363
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108575670
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676753
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647412
(4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677403
(4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677444

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione (CID 108676359) is (4Z)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione is COc1cc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccccc2)cc(Cl)c1O.
What is the InChIKey of (4Z)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione?
The InChIKey is LJHDVHGIZHSRCK-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H20ClNO5/c1-35-22-15-17(14-21(29)26(22)32)24-23(27(33)28(34)30(24)18-10-3-2-4-11-18)25(31)20-13-7-9-16-8-5-6-12-19(16)20/h2-15,24,31-32H,1H3/b25-23-.
What are the key properties of (4Z)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione?
(4Z)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione has a molecular weight of 485.92 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108676359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).