5-bromo-2-(phenylmethoxymethyl)benzoic acid

C15H13BrO3 — CID 102538116

IUPAC5-bromo-2-(phenylmethoxymethyl)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1COCc1ccccc1
InChIInChI=1S/C15H13BrO3/c16-13-7-6-12(14(8-13)15(17)18)10-19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18)
InChIKeyWJBSLWKIMABUNO-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.86
Rot. Bonds5

About 5-bromo-2-(phenylmethoxymethyl)benzoic acid

5-bromo-2-(phenylmethoxymethyl)benzoic acid (PubChem CID 102538116) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is 5-bromo-2-(phenylmethoxymethyl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(phenylmethoxymethyl)benzoic acid
PubChem CID102538116
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name5-bromo-2-(phenylmethoxymethyl)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1COCc1ccccc1
InChIInChI=1S/C15H13BrO3/c16-13-7-6-12(14(8-13)15(17)18)10-19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18)
InChIKeyWJBSLWKIMABUNO-UHFFFAOYSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987
4-fluoro-2-(phenylmethoxymethyl)benzoic acid
CID 107908401
2-fluoro-3-(phenylmethoxymethyl)benzoic acid
CID 107119649
2-[4-[(3-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345017
5-bromo-2-(2-phenylethoxy)benzoic acid
CID 16641240
1-(4-bromo-2-chlorophenyl)-2-phenylmethoxyethanone
CID 146010879
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060
2-(4-bromophenyl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 55694421
acetic acid;phenylmethoxymethylbenzene
CID 175214238
2-[4-[(4-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345019
5-fluoro-2-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 63292655

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(phenylmethoxymethyl)benzoic acid?
The IUPAC name of 5-bromo-2-(phenylmethoxymethyl)benzoic acid (CID 102538116) is 5-bromo-2-(phenylmethoxymethyl)benzoic acid.
What is the SMILES notation for 5-bromo-2-(phenylmethoxymethyl)benzoic acid?
The canonical SMILES for 5-bromo-2-(phenylmethoxymethyl)benzoic acid is O=C(O)c1cc(Br)ccc1COCc1ccccc1.
What is the InChIKey of 5-bromo-2-(phenylmethoxymethyl)benzoic acid?
The InChIKey is WJBSLWKIMABUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c16-13-7-6-12(14(8-13)15(17)18)10-19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18).
What are the key properties of 5-bromo-2-(phenylmethoxymethyl)benzoic acid?
5-bromo-2-(phenylmethoxymethyl)benzoic acid has a molecular weight of 321.17 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(phenylmethoxymethyl)benzoic acid is sourced from PubChem (CID 102538116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).