5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid

C17H17BrO3 — CID 115962043

IUPAC5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid
SMILESCCc1ccc(COc2c(C)cc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C17H17BrO3/c1-3-12-4-6-13(7-5-12)10-21-16-11(2)8-14(18)9-15(16)17(19)20/h4-9H,3,10H2,1-2H3,(H,19,20)
InChIKeyOOZQNIQHFYCOMS-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.60
Rot. Bonds5

About 5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid

5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid (PubChem CID 115962043) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid
PubChem CID115962043
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid
SMILESCCc1ccc(COc2c(C)cc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C17H17BrO3/c1-3-12-4-6-13(7-5-12)10-21-16-11(2)8-14(18)9-15(16)17(19)20/h4-9H,3,10H2,1-2H3,(H,19,20)
InChIKeyOOZQNIQHFYCOMS-UHFFFAOYSA-N
XLogP4.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid
CID 115962071
5-bromo-2-[(3-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 115961948
5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 115962056
5-bromo-3-methyl-2-[(3-methyl-2-pyridinyl)methoxy]benzoic acid
CID 115981987
5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 102616221
5-bromo-2-[(4-chloro-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 114849492
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 112620831
5-bromo-3-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzoic acid
CID 112620901
4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid
CID 20986180
5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 115962106

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid?
The IUPAC name of 5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid (CID 115962043) is 5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid.
What is the SMILES notation for 5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid?
The canonical SMILES for 5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid is CCc1ccc(COc2c(C)cc(Br)cc2C(=O)O)cc1.
What is the InChIKey of 5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid?
The InChIKey is OOZQNIQHFYCOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-3-12-4-6-13(7-5-12)10-21-16-11(2)8-14(18)9-15(16)17(19)20/h4-9H,3,10H2,1-2H3,(H,19,20).
What are the key properties of 5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid?
5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid has a molecular weight of 349.22 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid is sourced from PubChem (CID 115962043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).