3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate

C18H12BrCl2NO4 — CID 19181966

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate
SMILESO=C(OCCCN1C(=O)c2ccc(Br)cc2C1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H12BrCl2NO4/c19-11-3-4-12-13(9-11)17(24)22(16(12)23)6-1-7-26-18(25)10-2-5-14(20)15(21)8-10/h2-5,8-9H,1,6-7H2
InChIKeyDSJYMFQKGNKVKK-UHFFFAOYSA-N
MW457.11 g/mol
LogP4.60
Rot. Bonds5

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate

3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate (PubChem CID 19181966) has the molecular formula C18H12BrCl2NO4 and a molecular weight of 457.11 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate
PubChem CID19181966
Molecular FormulaC18H12BrCl2NO4
Molecular Weight457.11 g/mol
Exact Mass454.93
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate
SMILESO=C(OCCCN1C(=O)c2ccc(Br)cc2C1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H12BrCl2NO4/c19-11-3-4-12-13(9-11)17(24)22(16(12)23)6-1-7-26-18(25)10-2-5-14(20)15(21)8-10/h2-5,8-9H,1,6-7H2
InChIKeyDSJYMFQKGNKVKK-UHFFFAOYSA-N
XLogP4.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.11
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate
CID 3094542
(3,4-dichlorophenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 4306155
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206107
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 3382223
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3-(4-tert-butylphenyl)propanoate
CID 19221375
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-tert-butylphenoxy)acetate
CID 19180715
4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide
CID 62667369
heptyl 3,4-dichlorobenzoate
CID 122397829
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(4-bromo-2-tert-butylphenoxy)acetate
CID 19180722

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate (CID 19181966) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate is O=C(OCCCN1C(=O)c2ccc(Br)cc2C1=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate?
The InChIKey is DSJYMFQKGNKVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrCl2NO4/c19-11-3-4-12-13(9-11)17(24)22(16(12)23)6-1-7-26-18(25)10-2-5-14(20)15(21)8-10/h2-5,8-9H,1,6-7H2.
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate?
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate has a molecular weight of 457.11 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 3,4-dichlorobenzoate is sourced from PubChem (CID 19181966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).