N-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C28H25Cl2N3O5 — CID 108706473

IUPACN-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)C2c2ccc(N(C)C)cc2)cc1Cl
InChIInChI=1S/C28H25Cl2N3O5/c1-15(34)31-18-7-11-20(12-8-18)33-24(16-5-9-19(10-6-16)32(2)3)23(26(36)28(33)37)25(35)17-13-21(29)27(38-4)22(30)14-17/h5-14,24,35H,1-4H3,(H,31,34)/b25-23+
InChIKeyGVJFRDCMTUNONL-WJTDDFOZSA-N
MW554.43 g/mol
LogP5.65
Rot. Bonds6

About N-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108706473) has the molecular formula C28H25Cl2N3O5 and a molecular weight of 554.43 g/mol. Its IUPAC name is N-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID108706473
Molecular FormulaC28H25Cl2N3O5
Molecular Weight554.43 g/mol
Exact Mass553.12
IUPAC NameN-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)C2c2ccc(N(C)C)cc2)cc1Cl
InChIInChI=1S/C28H25Cl2N3O5/c1-15(34)31-18-7-11-20(12-8-18)33-24(16-5-9-19(10-6-16)32(2)3)23(26(36)28(33)37)25(35)17-13-21(29)27(38-4)22(30)14-17/h5-14,24,35H,1-4H3,(H,31,34)/b25-23+
InChIKeyGVJFRDCMTUNONL-WJTDDFOZSA-N
XLogP5.65
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.43
LogP ≤ 55.65
H-Bond Donors ≤ 52
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'}

Analyze N-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108706463
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108668698
N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108706466
N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108706486
N-[4-[(3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108665843
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668872
methyl 4-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108706093
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-phenylpyrrolidine-2,3-dione
CID 108597850
N-[4-[2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 3840895
N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 98217971
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679641
(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108717246

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108706473) is N-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)C2c2ccc(N(C)C)cc2)cc1Cl.
What is the InChIKey of N-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is GVJFRDCMTUNONL-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25Cl2N3O5/c1-15(34)31-18-7-11-20(12-8-18)33-24(16-5-9-19(10-6-16)32(2)3)23(26(36)28(33)37)25(35)17-13-21(29)27(38-4)22(30)14-17/h5-14,24,35H,1-4H3,(H,31,34)/b25-23+.
What are the key properties of N-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 554.43 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3E)-3-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108706473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).