5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid

C16H15BrO4 — CID 65339716

IUPAC5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(COc2ccc(Br)cc2C)cc1C(=O)O
InChIInChI=1S/C16H15BrO4/c1-10-7-12(17)4-6-14(10)21-9-11-3-5-15(20-2)13(8-11)16(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyJGIGCHSLUYMRHU-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.04
Rot. Bonds5

About 5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid

5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid (PubChem CID 65339716) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is 5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid
PubChem CID65339716
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(COc2ccc(Br)cc2C)cc1C(=O)O
InChIInChI=1S/C16H15BrO4/c1-10-7-12(17)4-6-14(10)21-9-11-3-5-15(20-2)13(8-11)16(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyJGIGCHSLUYMRHU-UHFFFAOYSA-N
XLogP4.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-chloro-2-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339281
5-[(2,3-dimethylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339710
4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 106794003
5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 63213037
2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid
CID 60711640
5-ethyl-2-methoxybenzoic acid
CID 20721149
2-[(3-bromo-4-methoxyphenyl)methoxy]-5-fluorobenzoic acid
CID 115297973
2-bromo-5-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 115557546
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775
5-[(4-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 65344049
5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854465
2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid
CID 45286799

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid (CID 65339716) is 5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid is COc1ccc(COc2ccc(Br)cc2C)cc1C(=O)O.
What is the InChIKey of 5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid?
The InChIKey is JGIGCHSLUYMRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-10-7-12(17)4-6-14(10)21-9-11-3-5-15(20-2)13(8-11)16(18)19/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid?
5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid has a molecular weight of 351.20 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 65339716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).