methyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate

C17H15BrO6 — CID 8534250

IUPACmethyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OCc2cc3c(cc2Br)OCO3)c(OC)c1
InChIInChI=1S/C17H15BrO6/c1-20-14-5-10(17(19)21-2)3-4-13(14)22-8-11-6-15-16(7-12(11)18)24-9-23-15/h3-7H,8-9H2,1-2H3
InChIKeyJVLAQIUWSUIBRZ-UHFFFAOYSA-N
MW395.21 g/mol
LogP3.55
Rot. Bonds5

About methyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate

methyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate (PubChem CID 8534250) has the molecular formula C17H15BrO6 and a molecular weight of 395.21 g/mol. Its IUPAC name is methyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate
PubChem CID8534250
Molecular FormulaC17H15BrO6
Molecular Weight395.21 g/mol
Exact Mass394.01
IUPAC Namemethyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OCc2cc3c(cc2Br)OCO3)c(OC)c1
InChIInChI=1S/C17H15BrO6/c1-20-14-5-10(17(19)21-2)3-4-13(14)22-8-11-6-15-16(7-12(11)18)24-9-23-15/h3-7H,8-9H2,1-2H3
InChIKeyJVLAQIUWSUIBRZ-UHFFFAOYSA-N
XLogP3.55
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate?
The IUPAC name of methyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate (CID 8534250) is methyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate is COC(=O)c1ccc(OCc2cc3c(cc2Br)OCO3)c(OC)c1.
What is the InChIKey of methyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate?
The InChIKey is JVLAQIUWSUIBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO6/c1-20-14-5-10(17(19)21-2)3-4-13(14)22-8-11-6-15-16(7-12(11)18)24-9-23-15/h3-7H,8-9H2,1-2H3.
What are the key properties of methyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate?
methyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate has a molecular weight of 395.21 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 8534250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).