(2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate

C21H17BrO4 — CID 167872103

IUPAC(2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate
SMILESO=C(OCc1ccccc1OCc1ccccc1)c1cccc(Br)c1O
InChIInChI=1S/C21H17BrO4/c22-18-11-6-10-17(20(18)23)21(24)26-14-16-9-4-5-12-19(16)25-13-15-7-2-1-3-8-15/h1-12,23H,13-14H2
InChIKeyOBZUFNISNBEARW-UHFFFAOYSA-N
MW413.27 g/mol
LogP5.09
Rot. Bonds6

About (2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate

(2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate (PubChem CID 167872103) has the molecular formula C21H17BrO4 and a molecular weight of 413.27 g/mol. Its IUPAC name is (2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name(2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate
PubChem CID167872103
Molecular FormulaC21H17BrO4
Molecular Weight413.27 g/mol
Exact Mass412.03
IUPAC Name(2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate
SMILESO=C(OCc1ccccc1OCc1ccccc1)c1cccc(Br)c1O
InChIInChI=1S/C21H17BrO4/c22-18-11-6-10-17(20(18)23)21(24)26-14-16-9-4-5-12-19(16)25-13-15-7-2-1-3-8-15/h1-12,23H,13-14H2
InChIKeyOBZUFNISNBEARW-UHFFFAOYSA-N
XLogP5.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.27
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-6-phenylmethoxyphenol
CID 67346586
3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid
CID 67659367
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
(2-bromophenyl)methyl 2-benzylbenzoate
CID 7809558
(2-bromophenyl)methyl 2-(2-amino-2-oxoethoxy)benzoate
CID 55444267
2-bromo-1-(2-phenylmethoxyphenyl)ethanone
CID 12541850
3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
CID 67658768
benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate
CID 122458122
(2-phenoxyphenyl)methyl 2-hydroxybenzoate
CID 7890581
2-[2-[(3-bromophenyl)methoxy]phenyl]acetic acid
CID 80742211
methyl 2-hydroxy-3-(2-phenylmethoxycarbonylphenyl)benzoate
CID 169094954
2-(aminomethyl)-6-phenylmethoxyphenol
CID 117330545

Frequently Asked Questions

What is the IUPAC name of (2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate?
The IUPAC name of (2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate (CID 167872103) is (2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate.
What is the SMILES notation for (2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate?
The canonical SMILES for (2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate is O=C(OCc1ccccc1OCc1ccccc1)c1cccc(Br)c1O.
What is the InChIKey of (2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate?
The InChIKey is OBZUFNISNBEARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO4/c22-18-11-6-10-17(20(18)23)21(24)26-14-16-9-4-5-12-19(16)25-13-15-7-2-1-3-8-15/h1-12,23H,13-14H2.
What are the key properties of (2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate?
(2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate has a molecular weight of 413.27 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate is sourced from PubChem (CID 167872103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).