5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid

C16H13BrO4 — CID 66364945

IUPAC5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1OCC1Cc2ccccc2O1
InChIInChI=1S/C16H13BrO4/c17-11-5-6-15(13(8-11)16(18)19)20-9-12-7-10-3-1-2-4-14(10)21-12/h1-6,8,12H,7,9H2,(H,18,19)
InChIKeyLADDWZPTSLBLDW-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.53
Rot. Bonds4

About 5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid

5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid (PubChem CID 66364945) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is 5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid
PubChem CID66364945
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1OCC1Cc2ccccc2O1
InChIInChI=1S/C16H13BrO4/c17-11-5-6-15(13(8-11)16(18)19)20-9-12-7-10-3-1-2-4-14(10)21-12/h1-6,8,12H,7,9H2,(H,18,19)
InChIKeyLADDWZPTSLBLDW-UHFFFAOYSA-N
XLogP3.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methanol
CID 66364175
[5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methanamine
CID 66348957
4-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
CID 114907271
5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
CID 103134531
4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid
CID 66359974
[3-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methanol
CID 66364960
(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
CID 104875531
2-[(3-bromo-5-fluorophenoxy)methyl]-2,3-dihydro-1-benzofuran
CID 81332587
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898225
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)benzoic acid
CID 43214838
2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzonitrile
CID 66365332
2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-5-ethylaniline
CID 66348762

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid?
The IUPAC name of 5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid (CID 66364945) is 5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid?
The canonical SMILES for 5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid is O=C(O)c1cc(Br)ccc1OCC1Cc2ccccc2O1.
What is the InChIKey of 5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid?
The InChIKey is LADDWZPTSLBLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c17-11-5-6-15(13(8-11)16(18)19)20-9-12-7-10-3-1-2-4-14(10)21-12/h1-6,8,12H,7,9H2,(H,18,19).
What are the key properties of 5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid?
5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid has a molecular weight of 349.18 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 66364945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).