4,5,6,7-tetrachloro-2-(4-phenylbutyl)isoindole-1,3-dione

C18H13Cl4NO2 — CID 10319782

IUPAC4,5,6,7-tetrachloro-2-(4-phenylbutyl)isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CCCCc1ccccc1
InChIInChI=1S/C18H13Cl4NO2/c19-13-11-12(14(20)16(22)15(13)21)18(25)23(17(11)24)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyGFCXRTRECNWYEP-UHFFFAOYSA-N
MW417.12 g/mol
LogP5.92
Rot. Bonds5

About 4,5,6,7-tetrachloro-2-(4-phenylbutyl)isoindole-1,3-dione

4,5,6,7-tetrachloro-2-(4-phenylbutyl)isoindole-1,3-dione (PubChem CID 10319782) has the molecular formula C18H13Cl4NO2 and a molecular weight of 417.12 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-(4-phenylbutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-(4-phenylbutyl)isoindole-1,3-dione
PubChem CID10319782
Molecular FormulaC18H13Cl4NO2
Molecular Weight417.12 g/mol
Exact Mass414.97
IUPAC Name4,5,6,7-tetrachloro-2-(4-phenylbutyl)isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CCCCc1ccccc1
InChIInChI=1S/C18H13Cl4NO2/c19-13-11-12(14(20)16(22)15(13)21)18(25)23(17(11)24)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyGFCXRTRECNWYEP-UHFFFAOYSA-N
XLogP5.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.12
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

2-Benzyl-4,5,6,7-tetrachloroisoindoline-1,3-dione
CID 983732
1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-methyl-
CID 84615
4-[(4,5,6,7-Tetrachloro-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 71602476
3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 4178669
Plumbane, (3,4,5,6-tetrachloro-N-phthalimido)triethyl-
CID 16683433
2,2'-(1,6-Hexanediyl)bis(4,5,6,7-tetrachloro-1H-isoindole-1,3(2H)-dione)
CID 163101
2-[3-[4-[(2,4-Dichlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 1346216
2-[4-[(4-Chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151770
3-(5,6-Dichloro-1,3-dioxoisoindol-2-yl)propyl-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 44265572
4-[2-(4,5,6,7-Tetrachloro-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide
CID 71770179
2-[5-[(3-Chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride
CID 118729300
2-[6-[(3-Chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride
CID 118729302

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-(4-phenylbutyl)isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-(4-phenylbutyl)isoindole-1,3-dione (CID 10319782) is 4,5,6,7-tetrachloro-2-(4-phenylbutyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-(4-phenylbutyl)isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-(4-phenylbutyl)isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CCCCc1ccccc1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-(4-phenylbutyl)isoindole-1,3-dione?
The InChIKey is GFCXRTRECNWYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl4NO2/c19-13-11-12(14(20)16(22)15(13)21)18(25)23(17(11)24)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 4,5,6,7-tetrachloro-2-(4-phenylbutyl)isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-(4-phenylbutyl)isoindole-1,3-dione has a molecular weight of 417.12 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-(4-phenylbutyl)isoindole-1,3-dione is sourced from PubChem (CID 10319782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).