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

C16H15BrO4 — CID 106794003

IUPAC4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid
SMILESCOc1cc(COc2ccc(C)cc2Br)ccc1C(=O)O
InChIInChI=1S/C16H15BrO4/c1-10-3-6-14(13(17)7-10)21-9-11-4-5-12(16(18)19)15(8-11)20-2/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyXERRXLJGGGWKQN-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.04
Rot. Bonds5

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

4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid (PubChem CID 106794003) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid
PubChem CID106794003
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid
SMILESCOc1cc(COc2ccc(C)cc2Br)ccc1C(=O)O
InChIInChI=1S/C16H15BrO4/c1-10-3-6-14(13(17)7-10)21-9-11-4-5-12(16(18)19)15(8-11)20-2/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyXERRXLJGGGWKQN-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-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid
CID 45286799
2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid
CID 61037590
5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339716
2-[(3-bromo-4-methoxyphenyl)methoxy]-5-fluorobenzoic acid
CID 115297973
2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid
CID 60711640
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152
4-[(3-bromo-4-methoxyphenyl)methoxy]-3-methoxybenzoic acid
CID 45397817
5-[(4-chloro-2-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339281
5-[(2,3-dimethylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339710
2-[(2-methoxy-5-methylphenyl)methoxy]-5-methylbenzoic acid
CID 45447311
4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789188

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid (CID 106794003) is 4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid is COc1cc(COc2ccc(C)cc2Br)ccc1C(=O)O.
What is the InChIKey of 4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid?
The InChIKey is XERRXLJGGGWKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-10-3-6-14(13(17)7-10)21-9-11-4-5-12(16(18)19)15(8-11)20-2/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid?
4-[(2-bromo-4-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 4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 106794003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).