2-[(2-bromo-5-methoxyphenyl)methoxy]-3-methylbenzoic acid

C16H15BrO4 — CID 65322657

IUPAC2-[(2-bromo-5-methoxyphenyl)methoxy]-3-methylbenzoic acid
SMILESCOc1ccc(Br)c(COc2c(C)cccc2C(=O)O)c1
InChIInChI=1S/C16H15BrO4/c1-10-4-3-5-13(16(18)19)15(10)21-9-11-8-12(20-2)6-7-14(11)17/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyCBNBBDLTKGRDFJ-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.04
Rot. Bonds5

About 2-[(2-bromo-5-methoxyphenyl)methoxy]-3-methylbenzoic acid

2-[(2-bromo-5-methoxyphenyl)methoxy]-3-methylbenzoic acid (PubChem CID 65322657) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-[(2-bromo-5-methoxyphenyl)methoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-methoxyphenyl)methoxy]-3-methylbenzoic acid
PubChem CID65322657
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name2-[(2-bromo-5-methoxyphenyl)methoxy]-3-methylbenzoic acid
SMILESCOc1ccc(Br)c(COc2c(C)cccc2C(=O)O)c1
InChIInChI=1S/C16H15BrO4/c1-10-4-3-5-13(16(18)19)15(10)21-9-11-8-12(20-2)6-7-14(11)17/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyCBNBBDLTKGRDFJ-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

1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-methoxybenzene
CID 65326131
2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorobenzoic acid
CID 107014577
3-bromo-2-[(2-methylphenyl)methoxy]benzoic acid
CID 61391214
3-bromo-2-[(3-methoxyphenyl)methoxy]benzoic acid
CID 61391310
5-[(2-bromo-5-methoxyphenyl)methoxy]pyridine-2-carboxylic acid
CID 79794336
[4-[(2-bromo-5-methoxyphenyl)methoxy]-3,5-dimethylphenyl]methanol
CID 65322781
3-[(2-bromo-5-methoxyphenyl)methoxy]thiophene-2-carboxylic acid
CID 65322037
2-[(5-fluoro-2-methylphenyl)methoxy]-3-methylbenzoic acid
CID 105369808
2-[(3,5-dimethylphenyl)methoxy]-3-methylbenzoic acid
CID 60911444
(2-bromo-5-methoxyphenyl)methyl 2-aminobenzoate
CID 65326650
CID 175079027
CID 175079027
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methoxy]-3-methylbenzoic acid?
The IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methoxy]-3-methylbenzoic acid (CID 65322657) is 2-[(2-bromo-5-methoxyphenyl)methoxy]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(2-bromo-5-methoxyphenyl)methoxy]-3-methylbenzoic acid?
The canonical SMILES for 2-[(2-bromo-5-methoxyphenyl)methoxy]-3-methylbenzoic acid is COc1ccc(Br)c(COc2c(C)cccc2C(=O)O)c1.
What is the InChIKey of 2-[(2-bromo-5-methoxyphenyl)methoxy]-3-methylbenzoic acid?
The InChIKey is CBNBBDLTKGRDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-10-4-3-5-13(16(18)19)15(10)21-9-11-8-12(20-2)6-7-14(11)17/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2-bromo-5-methoxyphenyl)methoxy]-3-methylbenzoic acid?
2-[(2-bromo-5-methoxyphenyl)methoxy]-3-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-[(2-bromo-5-methoxyphenyl)methoxy]-3-methylbenzoic acid is sourced from PubChem (CID 65322657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).