4,5,6,7-tetrachloro-2-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione

C20H8Cl8N2O4 — CID 22912588

IUPAC4,5,6,7-tetrachloro-2-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C20H8Cl8N2O4/c21-9-5-6(10(22)14(26)13(9)25)18(32)29(17(5)31)3-1-2-4-30-19(33)7-8(20(30)34)12(24)16(28)15(27)11(7)23/h1-4H2
InChIKeyZXUZSACLUNMLSA-UHFFFAOYSA-N
MW623.92 g/mol
LogP7.59
Rot. Bonds5

About 4,5,6,7-tetrachloro-2-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione (PubChem CID 22912588) has the molecular formula C20H8Cl8N2O4 and a molecular weight of 623.92 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
PubChem CID22912588
Molecular FormulaC20H8Cl8N2O4
Molecular Weight623.92 g/mol
Exact Mass619.80
IUPAC Name4,5,6,7-tetrachloro-2-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C20H8Cl8N2O4/c21-9-5-6(10(22)14(26)13(9)25)18(32)29(17(5)31)3-1-2-4-30-19(33)7-8(20(30)34)12(24)16(28)15(27)11(7)23/h1-4H2
InChIKeyZXUZSACLUNMLSA-UHFFFAOYSA-N
XLogP7.59
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.92
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione (CID 22912588) is 4,5,6,7-tetrachloro-2-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione?
The InChIKey is ZXUZSACLUNMLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8Cl8N2O4/c21-9-5-6(10(22)14(26)13(9)25)18(32)29(17(5)31)3-1-2-4-30-19(33)7-8(20(30)34)12(24)16(28)15(27)11(7)23/h1-4H2.
What are the key properties of 4,5,6,7-tetrachloro-2-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione has a molecular weight of 623.92 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 22912588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).