3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid

C16H15BrO5 — CID 22681001

IUPAC3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid
SMILESCOc1cc(Br)cc(OC)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H15BrO5/c1-20-13-7-12(17)8-14(21-2)15(13)22-9-10-4-3-5-11(6-10)16(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyJRGWPVSTWXUUQV-UHFFFAOYSA-N
MW367.20 g/mol
LogP3.74
Rot. Bonds6

About 3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid

3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid (PubChem CID 22681001) has the molecular formula C16H15BrO5 and a molecular weight of 367.20 g/mol. Its IUPAC name is 3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid
PubChem CID22681001
Molecular FormulaC16H15BrO5
Molecular Weight367.20 g/mol
Exact Mass366.01
IUPAC Name3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid
SMILESCOc1cc(Br)cc(OC)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H15BrO5/c1-20-13-7-12(17)8-14(21-2)15(13)22-9-10-4-3-5-11(6-10)16(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyJRGWPVSTWXUUQV-UHFFFAOYSA-N
XLogP3.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid
CID 91683343
4-[(3-chlorophenyl)methoxy]-3,5-dimethoxybenzoic acid
CID 59303396
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
3-[(2-bromo-6-methoxyphenoxy)methyl]benzohydrazide
CID 83137082
3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126407322
3-[(2,6-dichlorophenoxy)methyl]benzoic acid
CID 19619632
3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid
CID 45286749
3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid
CID 91863937
3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid
CID 20986266
5-bromo-1-methoxy-3-methyl-2-phenylmethoxybenzene
CID 67273337

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid?
The IUPAC name of 3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid (CID 22681001) is 3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid?
The canonical SMILES for 3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid is COc1cc(Br)cc(OC)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid?
The InChIKey is JRGWPVSTWXUUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO5/c1-20-13-7-12(17)8-14(21-2)15(13)22-9-10-4-3-5-11(6-10)16(18)19/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid?
3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid has a molecular weight of 367.20 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid is sourced from PubChem (CID 22681001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).