(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate

C17H14BrClO5 — CID 7647963

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc1Br
InChIInChI=1S/C17H14BrClO5/c1-21-15-3-2-10(6-14(15)18)17(20)23-8-12-5-13(19)4-11-7-22-9-24-16(11)12/h2-6H,7-9H2,1H3
InChIKeyZISANWQGHXHIAK-UHFFFAOYSA-N
MW413.65 g/mol
LogP4.33
Rot. Bonds4

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate (PubChem CID 7647963) has the molecular formula C17H14BrClO5 and a molecular weight of 413.65 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate
PubChem CID7647963
Molecular FormulaC17H14BrClO5
Molecular Weight413.65 g/mol
Exact Mass411.97
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc1Br
InChIInChI=1S/C17H14BrClO5/c1-21-15-3-2-10(6-14(15)18)17(20)23-8-12-5-13(19)4-11-7-22-9-24-16(11)12/h2-6H,7-9H2,1H3
InChIKeyZISANWQGHXHIAK-UHFFFAOYSA-N
XLogP4.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.65
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811507
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275010
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010418
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985876
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate
CID 7786367
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate
CID 7490898
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646953

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate (CID 7647963) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc1Br.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate?
The InChIKey is ZISANWQGHXHIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClO5/c1-21-15-3-2-10(6-14(15)18)17(20)23-8-12-5-13(19)4-11-7-22-9-24-16(11)12/h2-6H,7-9H2,1H3.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate has a molecular weight of 413.65 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 7647963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).