2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid

C16H15BrO4 — CID 60711640

IUPAC2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid
SMILESCOc1ccc(Br)cc1COc1cc(C)ccc1C(=O)O
InChIInChI=1S/C16H15BrO4/c1-10-3-5-13(16(18)19)15(7-10)21-9-11-8-12(17)4-6-14(11)20-2/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyATKGSTYTUGAMCF-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.04
Rot. Bonds5

About 2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid

2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid (PubChem CID 60711640) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid
PubChem CID60711640
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid
SMILESCOc1ccc(Br)cc1COc1cc(C)ccc1C(=O)O
InChIInChI=1S/C16H15BrO4/c1-10-3-5-13(16(18)19)15(7-10)21-9-11-8-12(17)4-6-14(11)20-2/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyATKGSTYTUGAMCF-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

2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid
CID 61379280
2-[(2-methoxy-5-methylphenyl)methoxy]-5-methylbenzoic acid
CID 45447311
1-[4-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]ethanone
CID 102948039
2-[(5-chloro-2-methoxyphenyl)methoxy]-5-methylbenzoic acid
CID 60711590
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene
CID 63535753
2-[(2-chloro-4-methylphenyl)methoxy]-4-methylbenzoic acid
CID 106861515
(1R)-1-[2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylphenyl]ethanol
CID 63650441
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
2-(5-bromo-2-methoxyphenyl)-1-(2,4-dimethylphenyl)ethanone
CID 114964594
4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 106794003
2-[(2-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzoic acid
CID 102875976
1-[(5-bromo-2-methoxyphenyl)methoxy]-2,3,5-trimethylbenzene
CID 63457710

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid (CID 60711640) is 2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid is COc1ccc(Br)cc1COc1cc(C)ccc1C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid?
The InChIKey is ATKGSTYTUGAMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-10-3-5-13(16(18)19)15(7-10)21-9-11-8-12(17)4-6-14(11)20-2/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid?
2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic 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 2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid is sourced from PubChem (CID 60711640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).