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

C28H23NO5S — CID 108687029

IUPAC(4E)-1-(3,4-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc4ccccc34)C2c2sccc2C)cc1OC
InChIInChI=1S/C28H23NO5S/c1-16-13-14-35-27(16)24-23(25(30)20-10-6-8-17-7-4-5-9-19(17)20)26(31)28(32)29(24)18-11-12-21(33-2)22(15-18)34-3/h4-15,24,30H,1-3H3/b25-23+
InChIKeyLDWAFVCWSPPEGM-WJTDDFOZSA-N
MW485.56 g/mol
LogP5.85
Rot. Bonds5

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

(4E)-1-(3,4-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108687029) has the molecular formula C28H23NO5S and a molecular weight of 485.56 g/mol. Its IUPAC name is (4E)-1-(3,4-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108687029
Molecular FormulaC28H23NO5S
Molecular Weight485.56 g/mol
Exact Mass485.13
IUPAC Name(4E)-1-(3,4-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc4ccccc34)C2c2sccc2C)cc1OC
InChIInChI=1S/C28H23NO5S/c1-16-13-14-35-27(16)24-23(25(30)20-10-6-8-17-7-4-5-9-19(17)20)26(31)28(32)29(24)18-11-12-21(33-2)22(15-18)34-3/h4-15,24,30H,1-3H3/b25-23+
InChIKeyLDWAFVCWSPPEGM-WJTDDFOZSA-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

(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108661987
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687011
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687009
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687001
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610295
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687035
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686996
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108687099
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610269
(4Z)-1-(3-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610694
(4E)-1-(3-chlorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610739
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687216

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108687029) is (4E)-1-(3,4-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc4ccccc34)C2c2sccc2C)cc1OC.
What is the InChIKey of (4E)-1-(3,4-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is LDWAFVCWSPPEGM-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H23NO5S/c1-16-13-14-35-27(16)24-23(25(30)20-10-6-8-17-7-4-5-9-19(17)20)26(31)28(32)29(24)18-11-12-21(33-2)22(15-18)34-3/h4-15,24,30H,1-3H3/b25-23+.
What are the key properties of (4E)-1-(3,4-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4E)-1-(3,4-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-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 (4E)-1-(3,4-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108687029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).