(6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate

C15H9BrCl2O4 — CID 7432888

IUPAC(6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate
SMILESO=C(OCc1cc2c(cc1Br)OCO2)c1cccc(Cl)c1Cl
InChIInChI=1S/C15H9BrCl2O4/c16-10-5-13-12(21-7-22-13)4-8(10)6-20-15(19)9-2-1-3-11(17)14(9)18/h1-5H,6-7H2
InChIKeyJWPGIGJBSBMYRW-UHFFFAOYSA-N
MW404.04 g/mol
LogP4.84
Rot. Bonds3

About (6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate

(6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate (PubChem CID 7432888) has the molecular formula C15H9BrCl2O4 and a molecular weight of 404.04 g/mol. Its IUPAC name is (6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate.

Molecular Properties

Compound Name(6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate
PubChem CID7432888
Molecular FormulaC15H9BrCl2O4
Molecular Weight404.04 g/mol
Exact Mass401.91
IUPAC Name(6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate
SMILESO=C(OCc1cc2c(cc1Br)OCO2)c1cccc(Cl)c1Cl
InChIInChI=1S/C15H9BrCl2O4/c16-10-5-13-12(21-7-22-13)4-8(10)6-20-15(19)9-2-1-3-11(17)14(9)18/h1-5H,6-7H2
InChIKeyJWPGIGJBSBMYRW-UHFFFAOYSA-N
XLogP4.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.04
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-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

(6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate
CID 7434512
2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone
CID 86101978
(6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate
CID 7431990
(6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate
CID 7433927
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7560962
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-nitrobenzoate
CID 9454697
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
(6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate
CID 7533522
(5-acetyl-2-methoxyphenyl)methyl 2,3-dichlorobenzoate
CID 2693177
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-formylbenzoate
CID 7966436
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate
CID 7433944
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dichlorobenzoate
CID 16523111

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate?
The IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate (CID 7432888) is (6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate.
What is the SMILES notation for (6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate?
The canonical SMILES for (6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate is O=C(OCc1cc2c(cc1Br)OCO2)c1cccc(Cl)c1Cl.
What is the InChIKey of (6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate?
The InChIKey is JWPGIGJBSBMYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrCl2O4/c16-10-5-13-12(21-7-22-13)4-8(10)6-20-15(19)9-2-1-3-11(17)14(9)18/h1-5H,6-7H2.
What are the key properties of (6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate?
(6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate has a molecular weight of 404.04 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate is sourced from PubChem (CID 7432888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).