4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid

C16H13BrO4 — CID 66359974

IUPAC4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC2Cc3cc(Br)ccc3O2)cc1
InChIInChI=1S/C16H13BrO4/c17-12-3-6-15-11(7-12)8-14(21-15)9-20-13-4-1-10(2-5-13)16(18)19/h1-7,14H,8-9H2,(H,18,19)
InChIKeyOVJKNULVZSXUMZ-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.53
Rot. Bonds4

About 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid

4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid (PubChem CID 66359974) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid
PubChem CID66359974
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC2Cc3cc(Br)ccc3O2)cc1
InChIInChI=1S/C16H13BrO4/c17-12-3-6-15-11(7-12)8-14(21-15)9-20-13-4-1-10(2-5-13)16(18)19/h1-7,14H,8-9H2,(H,18,19)
InChIKeyOVJKNULVZSXUMZ-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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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid?
The IUPAC name of 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid (CID 66359974) is 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid.
What is the SMILES notation for 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid?
The canonical SMILES for 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid is O=C(O)c1ccc(OCC2Cc3cc(Br)ccc3O2)cc1.
What is the InChIKey of 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid?
The InChIKey is OVJKNULVZSXUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c17-12-3-6-15-11(7-12)8-14(21-15)9-20-13-4-1-10(2-5-13)16(18)19/h1-7,14H,8-9H2,(H,18,19).
What are the key properties of 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid?
4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]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 4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid is sourced from PubChem (CID 66359974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).