(6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate

C15H10BrClO5 — CID 7434512

IUPAC(6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate
SMILESO=C(OCc1cc2c(cc1Br)OCO2)c1ccc(Cl)cc1O
InChIInChI=1S/C15H10BrClO5/c16-11-5-14-13(21-7-22-14)3-8(11)6-20-15(19)10-2-1-9(17)4-12(10)18/h1-5,18H,6-7H2
InChIKeyPNWAAUHHNBSHPI-UHFFFAOYSA-N
MW385.60 g/mol
LogP3.89
Rot. Bonds3

About (6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate

(6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate (PubChem CID 7434512) has the molecular formula C15H10BrClO5 and a molecular weight of 385.60 g/mol. Its IUPAC name is (6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name(6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate
PubChem CID7434512
Molecular FormulaC15H10BrClO5
Molecular Weight385.60 g/mol
Exact Mass383.94
IUPAC Name(6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate
SMILESO=C(OCc1cc2c(cc1Br)OCO2)c1ccc(Cl)cc1O
InChIInChI=1S/C15H10BrClO5/c16-11-5-14-13(21-7-22-14)3-8(11)6-20-15(19)10-2-1-9(17)4-12(10)18/h1-5,18H,6-7H2
InChIKeyPNWAAUHHNBSHPI-UHFFFAOYSA-N
XLogP3.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate?
The IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate (CID 7434512) is (6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate.
What is the SMILES notation for (6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate?
The canonical SMILES for (6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate is O=C(OCc1cc2c(cc1Br)OCO2)c1ccc(Cl)cc1O.
What is the InChIKey of (6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate?
The InChIKey is PNWAAUHHNBSHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClO5/c16-11-5-14-13(21-7-22-14)3-8(11)6-20-15(19)10-2-1-9(17)4-12(10)18/h1-5,18H,6-7H2.
What are the key properties of (6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate?
(6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate has a molecular weight of 385.60 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate is sourced from PubChem (CID 7434512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).