(4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C28H23NO5S — CID 108686966

IUPAC(4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOc1cc(OC)cc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2sccc2C)c1
InChIInChI=1S/C28H23NO5S/c1-16-10-11-35-27(16)24-23(25(30)19-9-8-17-6-4-5-7-18(17)12-19)26(31)28(32)29(24)20-13-21(33-2)15-22(14-20)34-3/h4-15,24,30H,1-3H3/b25-23-
InChIKeyOPUUSWGQQSUHJC-BZZOAKBMSA-N
MW485.56 g/mol
LogP5.85
Rot. Bonds5

About (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108686966) has the molecular formula C28H23NO5S and a molecular weight of 485.56 g/mol. Its IUPAC name is (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108686966
Molecular FormulaC28H23NO5S
Molecular Weight485.56 g/mol
Exact Mass485.13
IUPAC Name(4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOc1cc(OC)cc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2sccc2C)c1
InChIInChI=1S/C28H23NO5S/c1-16-10-11-35-27(16)24-23(25(30)19-9-8-17-6-4-5-7-18(17)12-19)26(31)28(32)29(24)20-13-21(33-2)15-22(14-20)34-3/h4-15,24,30H,1-3H3/b25-23-
InChIKeyOPUUSWGQQSUHJC-BZZOAKBMSA-N
XLogP5.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686934
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610445
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610462
(4E)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686983
(4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686917
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610451
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610648
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610496
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610286
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610486
(4E)-1-(3,5-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686929
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662168

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108686966) is (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is COc1cc(OC)cc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2sccc2C)c1.
What is the InChIKey of (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is OPUUSWGQQSUHJC-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H23NO5S/c1-16-10-11-35-27(16)24-23(25(30)19-9-8-17-6-4-5-7-18(17)12-19)26(31)28(32)29(24)20-13-21(33-2)15-22(14-20)34-3/h4-15,24,30H,1-3H3/b25-23-.
What are the key properties of (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 485.56 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3,5-dimethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108686966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).