(4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C27H22ClNO7 — CID 108584043

IUPAC(4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2cccc(C)c2)cc1Cl
InChIInChI=1S/C27H22ClNO7/c1-14-5-4-6-15(9-14)24-23(25(30)17-11-18(28)21(34-3)12-20(17)33-2)26(31)27(32)29(24)16-7-8-19-22(10-16)36-13-35-19/h4-12,24,30H,13H2,1-3H3/b25-23+
InChIKeyCSEUTWVONNDLHK-WJTDDFOZSA-N
MW507.93 g/mol
LogP5.02
Rot. Bonds5

About (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108584043) has the molecular formula C27H22ClNO7 and a molecular weight of 507.93 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108584043
Molecular FormulaC27H22ClNO7
Molecular Weight507.93 g/mol
Exact Mass507.11
IUPAC Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2cccc(C)c2)cc1Cl
InChIInChI=1S/C27H22ClNO7/c1-14-5-4-6-15(9-14)24-23(25(30)17-11-18(28)21(34-3)12-20(17)33-2)26(31)27(32)29(24)16-7-8-19-22(10-16)36-13-35-19/h4-12,24,30H,13H2,1-3H3/b25-23+
InChIKeyCSEUTWVONNDLHK-WJTDDFOZSA-N
XLogP5.02
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.93
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598261
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584040
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682321
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583782
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618604
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669907
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584055
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108670342
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587256
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584048
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669988
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598260

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108584043) is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2cccc(C)c2)cc1Cl.
What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is CSEUTWVONNDLHK-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H22ClNO7/c1-14-5-4-6-15(9-14)24-23(25(30)17-11-18(28)21(34-3)12-20(17)33-2)26(31)27(32)29(24)16-7-8-19-22(10-16)36-13-35-19/h4-12,24,30H,13H2,1-3H3/b25-23+.
What are the key properties of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 507.93 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108584043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).