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

C27H23FN2O5 — CID 108666807

IUPACN-[4-[(3Z)-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1cccc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C27H23FN2O5/c1-15-13-18(7-12-22(15)28)25(32)23-24(17-5-4-6-21(14-17)35-3)30(27(34)26(23)33)20-10-8-19(9-11-20)29-16(2)31/h4-14,24,32H,1-3H3,(H,29,31)/b25-23-
InChIKeyKMKSJCQRIMMBCY-BZZOAKBMSA-N
MW474.49 g/mol
LogP4.73
Rot. Bonds5

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

N-[4-[(3Z)-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108666807) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is N-[4-[(3Z)-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3Z)-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID108666807
Molecular FormulaC27H23FN2O5
Molecular Weight474.49 g/mol
Exact Mass474.16
IUPAC NameN-[4-[(3Z)-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1cccc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C27H23FN2O5/c1-15-13-18(7-12-22(15)28)25(32)23-24(17-5-4-6-21(14-17)35-3)30(27(34)26(23)33)20-10-8-19(9-11-20)29-16(2)31/h4-14,24,32H,1-3H3,(H,29,31)/b25-23-
InChIKeyKMKSJCQRIMMBCY-BZZOAKBMSA-N
XLogP4.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.73
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

N-[4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108593625
N-[4-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666768
N-[3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108667048
N-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666822
N-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666784
N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108706486
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666375
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108666201
N-[4-[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666783
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671493
(4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670710
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618625

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3Z)-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(3Z)-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108666807) is N-[4-[(3Z)-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3Z)-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(3Z)-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is COc1cccc(C2/C(=C(/O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)c1.
What is the InChIKey of N-[4-[(3Z)-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is KMKSJCQRIMMBCY-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H23FN2O5/c1-15-13-18(7-12-22(15)28)25(32)23-24(17-5-4-6-21(14-17)35-3)30(27(34)26(23)33)20-10-8-19(9-11-20)29-16(2)31/h4-14,24,32H,1-3H3,(H,29,31)/b25-23-.
What are the key properties of N-[4-[(3Z)-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[(3Z)-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 474.49 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3Z)-3-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108666807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).