4,5,6,7-tetrachloro-2-[3-[(E)-2-phenylethenyl]phenyl]isoindole-1,3-dione

C22H11Cl4NO2 — CID 45481814

IUPAC4,5,6,7-tetrachloro-2-[3-[(E)-2-phenylethenyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(/C=C/c2ccccc2)c1
InChIInChI=1S/C22H11Cl4NO2/c23-17-15-16(18(24)20(26)19(17)25)22(29)27(21(15)28)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+
InChIKeyUQPGKXDGPCMIOX-MDZDMXLPSA-N
MW463.15 g/mol
LogP7.27
Rot. Bonds3

About 4,5,6,7-tetrachloro-2-[3-[(E)-2-phenylethenyl]phenyl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[3-[(E)-2-phenylethenyl]phenyl]isoindole-1,3-dione (PubChem CID 45481814) has the molecular formula C22H11Cl4NO2 and a molecular weight of 463.15 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[3-[(E)-2-phenylethenyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[3-[(E)-2-phenylethenyl]phenyl]isoindole-1,3-dione
PubChem CID45481814
Molecular FormulaC22H11Cl4NO2
Molecular Weight463.15 g/mol
Exact Mass460.95
IUPAC Name4,5,6,7-tetrachloro-2-[3-[(E)-2-phenylethenyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(/C=C/c2ccccc2)c1
InChIInChI=1S/C22H11Cl4NO2/c23-17-15-16(18(24)20(26)19(17)25)22(29)27(21(15)28)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+
InChIKeyUQPGKXDGPCMIOX-MDZDMXLPSA-N
XLogP7.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.15
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[3-[(E)-2-phenylethenyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[3-[(E)-2-phenylethenyl]phenyl]isoindole-1,3-dione (CID 45481814) is 4,5,6,7-tetrachloro-2-[3-[(E)-2-phenylethenyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[3-[(E)-2-phenylethenyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[3-[(E)-2-phenylethenyl]phenyl]isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(/C=C/c2ccccc2)c1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[3-[(E)-2-phenylethenyl]phenyl]isoindole-1,3-dione?
The InChIKey is UQPGKXDGPCMIOX-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H11Cl4NO2/c23-17-15-16(18(24)20(26)19(17)25)22(29)27(21(15)28)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+.
What are the key properties of 4,5,6,7-tetrachloro-2-[3-[(E)-2-phenylethenyl]phenyl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[3-[(E)-2-phenylethenyl]phenyl]isoindole-1,3-dione has a molecular weight of 463.15 g/mol, XLogP of 7.27, 3 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-[3-[(E)-2-phenylethenyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 45481814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).