(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate

C16H12BrClO5 — CID 7786367

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1cc(Br)ccc1O
InChIInChI=1S/C16H12BrClO5/c17-11-1-2-14(19)13(5-11)16(20)22-7-10-4-12(18)3-9-6-21-8-23-15(9)10/h1-5,19H,6-8H2
InChIKeyCHYQFNDMTUJEPE-UHFFFAOYSA-N
MW399.62 g/mol
LogP4.03
Rot. Bonds3

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate (PubChem CID 7786367) has the molecular formula C16H12BrClO5 and a molecular weight of 399.62 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate
PubChem CID7786367
Molecular FormulaC16H12BrClO5
Molecular Weight399.62 g/mol
Exact Mass397.96
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1cc(Br)ccc1O
InChIInChI=1S/C16H12BrClO5/c17-11-1-2-14(19)13(5-11)16(20)22-7-10-4-12(18)3-9-6-21-8-23-15(9)10/h1-5,19H,6-8H2
InChIKeyCHYQFNDMTUJEPE-UHFFFAOYSA-N
XLogP4.03
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7416188
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate
CID 7647963
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate
CID 7490898
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663091
(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 3,6-dichloropyridine-2-carboxylate
CID 55308827
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
CID 94882179

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate (CID 7786367) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate is O=C(OCc1cc(Cl)cc2c1OCOC2)c1cc(Br)ccc1O.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate?
The InChIKey is CHYQFNDMTUJEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClO5/c17-11-1-2-14(19)13(5-11)16(20)22-7-10-4-12(18)3-9-6-21-8-23-15(9)10/h1-5,19H,6-8H2.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate has a molecular weight of 399.62 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 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 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 7786367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).