N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C27H26N2O6 — CID 108608002

IUPACN-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OCC(C)C)c3)C2c2ccco2)c1
InChIInChI=1S/C27H26N2O6/c1-16(2)15-35-21-10-4-7-18(13-21)25(31)23-24(22-11-6-12-34-22)29(27(33)26(23)32)20-9-5-8-19(14-20)28-17(3)30/h4-14,16,24,31H,15H2,1-3H3,(H,28,30)/b25-23-
InChIKeyYETLKSGPVJDYRJ-BZZOAKBMSA-N
MW474.51 g/mol
LogP4.90
Rot. Bonds7

About N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108608002) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID108608002
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC NameN-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OCC(C)C)c3)C2c2ccco2)c1
InChIInChI=1S/C27H26N2O6/c1-16(2)15-35-21-10-4-7-18(13-21)25(31)23-24(22-11-6-12-34-22)29(27(33)26(23)32)20-9-5-8-19(14-20)28-17(3)30/h4-14,16,24,31H,15H2,1-3H3,(H,28,30)/b25-23-
InChIKeyYETLKSGPVJDYRJ-BZZOAKBMSA-N
XLogP4.90
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.90
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'}

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Related Compounds

2-[4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108607654
(4Z)-1-(4-ethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108654343
4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108655473
N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108608036
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108606696
N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108608025
N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108608057
(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108652611
(4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108657451
(4Z)-1-(3,5-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108653648
N-[3-[(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108590120
N-[3-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108667091

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108608002) is N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OCC(C)C)c3)C2c2ccco2)c1.
What is the InChIKey of N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is YETLKSGPVJDYRJ-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-16(2)15-35-21-10-4-7-18(13-21)25(31)23-24(22-11-6-12-34-22)29(27(33)26(23)32)20-9-5-8-19(14-20)28-17(3)30/h4-14,16,24,31H,15H2,1-3H3,(H,28,30)/b25-23-.
What are the key properties of N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 474.51 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108608002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).