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

C27H23BrN2O5 — CID 108667978

IUPACN-[3-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc(Br)c(C)c2)C(=O)C(=O)N1c1cccc(NC(C)=O)c1
InChIInChI=1S/C27H23BrN2O5/c1-15-13-17(11-12-21(15)28)25(32)23-24(20-9-4-5-10-22(20)35-3)30(27(34)26(23)33)19-8-6-7-18(14-19)29-16(2)31/h4-14,24,32H,1-3H3,(H,29,31)/b25-23+
InChIKeyVUTQAWYYEOLDCM-WJTDDFOZSA-N
MW535.39 g/mol
LogP5.35
Rot. Bonds5

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

N-[3-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108667978) has the molecular formula C27H23BrN2O5 and a molecular weight of 535.39 g/mol. Its IUPAC name is N-[3-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID108667978
Molecular FormulaC27H23BrN2O5
Molecular Weight535.39 g/mol
Exact Mass534.08
IUPAC NameN-[3-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc(Br)c(C)c2)C(=O)C(=O)N1c1cccc(NC(C)=O)c1
InChIInChI=1S/C27H23BrN2O5/c1-15-13-17(11-12-21(15)28)25(32)23-24(20-9-4-5-10-22(20)35-3)30(27(34)26(23)33)19-8-6-7-18(14-19)29-16(2)31/h4-14,24,32H,1-3H3,(H,29,31)/b25-23+
InChIKeyVUTQAWYYEOLDCM-WJTDDFOZSA-N
XLogP5.35
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.39
LogP ≤ 55.35
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)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579106
N-[3-[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108667981
N-[3-[(3E)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108667990
N-[3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108667048
N-[3-[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108668056
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578650
N-[4-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108667758
N-[4-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108667744
N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666106
N-[4-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108667780
N-[3-[(3E)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108667093
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579125

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108667978) is N-[3-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is COc1ccccc1C1/C(=C(\O)c2ccc(Br)c(C)c2)C(=O)C(=O)N1c1cccc(NC(C)=O)c1.
What is the InChIKey of N-[3-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is VUTQAWYYEOLDCM-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23BrN2O5/c1-15-13-17(11-12-21(15)28)25(32)23-24(20-9-4-5-10-22(20)35-3)30(27(34)26(23)33)19-8-6-7-18(14-19)29-16(2)31/h4-14,24,32H,1-3H3,(H,29,31)/b25-23+.
What are the key properties of N-[3-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[3-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 535.39 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3E)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108667978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).