N-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C26H22N2O6 — CID 98332816

IUPACN-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)ccc1O
InChIInChI=1S/C26H22N2O6/c1-15(29)27-18-9-11-19(12-10-18)28-23(17-8-13-20(30)21(14-17)34-2)22(25(32)26(28)33)24(31)16-6-4-3-5-7-16/h3-14,23,30-31H,1-2H3,(H,27,29)/b24-22+/t23-/m0/s1
InChIKeyOKRPRDRIDSOVPM-AYWGPLOBSA-N
MW458.47 g/mol
LogP3.99
Rot. Bonds5

About N-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 98332816) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID98332816
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC NameN-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)ccc1O
InChIInChI=1S/C26H22N2O6/c1-15(29)27-18-9-11-19(12-10-18)28-23(17-8-13-20(30)21(14-17)34-2)22(25(32)26(28)33)24(31)16-6-4-3-5-7-16/h3-14,23,30-31H,1-2H3,(H,27,29)/b24-22+/t23-/m0/s1
InChIKeyOKRPRDRIDSOVPM-AYWGPLOBSA-N
XLogP3.99
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.99
H-Bond Donors ≤ 53
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

N-[4-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 41036404
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 1119647
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5442046
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
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 1108822
5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 2881611
methyl 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 75617392
5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 4689309
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 41078689
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 5291868
N-[4-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108667758

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 98332816) is N-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)ccc1O.
What is the InChIKey of N-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is OKRPRDRIDSOVPM-AYWGPLOBSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-15(29)27-18-9-11-19(12-10-18)28-23(17-8-13-20(30)21(14-17)34-2)22(25(32)26(28)33)24(31)16-6-4-3-5-7-16/h3-14,23,30-31H,1-2H3,(H,27,29)/b24-22+/t23-/m0/s1.
What are the key properties of N-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 458.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 98332816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).