2-[2-(3,6-dichloroanthracen-9-yl)oxyethyl]isoindole-1,3-dione

C24H15Cl2NO3 — CID 21280823

IUPAC2-[2-(3,6-dichloroanthracen-9-yl)oxyethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCOc1c2ccc(Cl)cc2cc2cc(Cl)ccc12
InChIInChI=1S/C24H15Cl2NO3/c25-16-5-7-18-14(12-16)11-15-13-17(26)6-8-19(15)22(18)30-10-9-27-23(28)20-3-1-2-4-21(20)24(27)29/h1-8,11-13H,9-10H2
InChIKeySTRGGQUKQGWWDD-UHFFFAOYSA-N
MW436.29 g/mol
LogP5.97
Rot. Bonds4

About 2-[2-(3,6-dichloroanthracen-9-yl)oxyethyl]isoindole-1,3-dione

2-[2-(3,6-dichloroanthracen-9-yl)oxyethyl]isoindole-1,3-dione (PubChem CID 21280823) has the molecular formula C24H15Cl2NO3 and a molecular weight of 436.29 g/mol. Its IUPAC name is 2-[2-(3,6-dichloroanthracen-9-yl)oxyethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3,6-dichloroanthracen-9-yl)oxyethyl]isoindole-1,3-dione
PubChem CID21280823
Molecular FormulaC24H15Cl2NO3
Molecular Weight436.29 g/mol
Exact Mass435.04
IUPAC Name2-[2-(3,6-dichloroanthracen-9-yl)oxyethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCOc1c2ccc(Cl)cc2cc2cc(Cl)ccc12
InChIInChI=1S/C24H15Cl2NO3/c25-16-5-7-18-14(12-16)11-15-13-17(26)6-8-19(15)22(18)30-10-9-27-23(28)20-3-1-2-4-21(20)24(27)29/h1-8,11-13H,9-10H2
InChIKeySTRGGQUKQGWWDD-UHFFFAOYSA-N
XLogP5.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.29
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dichloroanthracen-9-yl)oxyethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3,6-dichloroanthracen-9-yl)oxyethyl]isoindole-1,3-dione (CID 21280823) is 2-[2-(3,6-dichloroanthracen-9-yl)oxyethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3,6-dichloroanthracen-9-yl)oxyethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3,6-dichloroanthracen-9-yl)oxyethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCOc1c2ccc(Cl)cc2cc2cc(Cl)ccc12.
What is the InChIKey of 2-[2-(3,6-dichloroanthracen-9-yl)oxyethyl]isoindole-1,3-dione?
The InChIKey is STRGGQUKQGWWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2NO3/c25-16-5-7-18-14(12-16)11-15-13-17(26)6-8-19(15)22(18)30-10-9-27-23(28)20-3-1-2-4-21(20)24(27)29/h1-8,11-13H,9-10H2.
What are the key properties of 2-[2-(3,6-dichloroanthracen-9-yl)oxyethyl]isoindole-1,3-dione?
2-[2-(3,6-dichloroanthracen-9-yl)oxyethyl]isoindole-1,3-dione has a molecular weight of 436.29 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dichloroanthracen-9-yl)oxyethyl]isoindole-1,3-dione is sourced from PubChem (CID 21280823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).