N-(4-ethylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide

C18H12Cl4N2O3 — CID 4843029

IUPACN-(4-ethylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIInChI=1S/C18H12Cl4N2O3/c1-2-8-3-5-9(6-4-8)23-10(25)7-24-17(26)11-12(18(24)27)14(20)16(22)15(21)13(11)19/h3-6H,2,7H2,1H3,(H,23,25)
InChIKeyYIXPQFOPCLBCLE-UHFFFAOYSA-N
MW446.12 g/mol
LogP5.10
Rot. Bonds4

About N-(4-ethylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide

N-(4-ethylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 4843029) has the molecular formula C18H12Cl4N2O3 and a molecular weight of 446.12 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID4843029
Molecular FormulaC18H12Cl4N2O3
Molecular Weight446.12 g/mol
Exact Mass443.96
IUPAC NameN-(4-ethylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIInChI=1S/C18H12Cl4N2O3/c1-2-8-3-5-9(6-4-8)23-10(25)7-24-17(26)11-12(18(24)27)14(20)16(22)15(21)13(11)19/h3-6H,2,7H2,1H3,(H,23,25)
InChIKeyYIXPQFOPCLBCLE-UHFFFAOYSA-N
XLogP5.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.12
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide
CID 46497724
2-[1-[2-(4-ethylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64616490
2-[(4R)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 2702247
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 719174
2-(1,3-dioxoisoindol-2-yl)-N-(4-pentylphenyl)acetamide
CID 26776950
2-[4-(4-chlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-N-(4-ethylphenyl)acetamide
CID 2150236
N-(4-ethylphenyl)-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4877686
N-(4-ethylphenyl)-2-(6-oxopyrimidin-1-yl)acetamide
CID 121064147
N-(4-bromophenyl)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126357177
2-[(4R)-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 2525762
N-(4-ethylphenyl)-2-(4-heptyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 42964408
N-(4-ethylphenyl)-2-(3,3,5-trimethyl-2-oxoindol-1-yl)acetamide
CID 53057444

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide (CID 4843029) is N-(4-ethylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide is CCc1ccc(NC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is YIXPQFOPCLBCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl4N2O3/c1-2-8-3-5-9(6-4-8)23-10(25)7-24-17(26)11-12(18(24)27)14(20)16(22)15(21)13(11)19/h3-6H,2,7H2,1H3,(H,23,25).
What are the key properties of N-(4-ethylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide?
N-(4-ethylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 446.12 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 4843029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).