N-[4-[4-hydroxy-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]phenyl]acetamide

C21H20N2O4 — CID 110581400

IUPACN-[4-[4-hydroxy-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(O)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C21H20N2O4/c1-12(2)14-6-10-17(11-7-14)23-20(26)18(19(25)21(23)27)15-4-8-16(9-5-15)22-13(3)24/h4-12,25H,1-3H3,(H,22,24)
InChIKeyCYKSXIXHUGBXFM-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.61
Rot. Bonds4

About N-[4-[4-hydroxy-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]phenyl]acetamide

N-[4-[4-hydroxy-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]phenyl]acetamide (PubChem CID 110581400) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is N-[4-[4-hydroxy-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]phenyl]acetamide
PubChem CID110581400
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC NameN-[4-[4-hydroxy-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(O)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C21H20N2O4/c1-12(2)14-6-10-17(11-7-14)23-20(26)18(19(25)21(23)27)15-4-8-16(9-5-15)22-13(3)24/h4-12,25H,1-3H3,(H,22,24)
InChIKeyCYKSXIXHUGBXFM-UHFFFAOYSA-N
XLogP3.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-hydroxy-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]phenyl]acetamide
CID 110581405
N-[4-[3-hydroxy-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110580988
N-[4-[1-(3-chlorophenyl)-4-hydroxy-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110581375
N-[4-[1-(3-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110581350
N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110563563
N-[4-[3-(4-fluoroanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587150
N-[4-[4-chloro-1-(3,5-dichlorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110583595
N-[4-[1-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563474
N-[4-[3-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110570965
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110593744
N-[4-[3-ethylsulfanyl-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110545389
N-[4-[3-(4-chlorophenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]phenyl]acetamide
CID 110570969

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-hydroxy-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-hydroxy-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]phenyl]acetamide (CID 110581400) is N-[4-[4-hydroxy-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-hydroxy-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-hydroxy-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C(O)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[4-hydroxy-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]phenyl]acetamide?
The InChIKey is CYKSXIXHUGBXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12(2)14-6-10-17(11-7-14)23-20(26)18(19(25)21(23)27)15-4-8-16(9-5-15)22-13(3)24/h4-12,25H,1-3H3,(H,22,24).
What are the key properties of N-[4-[4-hydroxy-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]phenyl]acetamide?
N-[4-[4-hydroxy-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]phenyl]acetamide has a molecular weight of 364.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-hydroxy-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110581400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).