4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid

C17H17BrO3 — CID 20986180

IUPAC4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid
SMILESCc1cc(Br)c(C)c(C)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H17BrO3/c1-10-8-15(18)11(2)12(3)16(10)21-9-13-4-6-14(7-5-13)17(19)20/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyZSUWGEJHJGFNFQ-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.65
Rot. Bonds4

About 4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid

4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid (PubChem CID 20986180) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid
PubChem CID20986180
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid
SMILESCc1cc(Br)c(C)c(C)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H17BrO3/c1-10-8-15(18)11(2)12(3)16(10)21-9-13-4-6-14(7-5-13)17(19)20/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyZSUWGEJHJGFNFQ-UHFFFAOYSA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzoic acid
CID 65478013
4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid
CID 7017419
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
4-[(2,4-dibromophenoxy)methyl]benzoic acid
CID 43235934
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid
CID 126082413
4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid
CID 20988596
5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid
CID 115962043
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
1-bromo-4-ethoxy-2,3,5-trimethylbenzene
CID 143804486
2,3,5-trimethyl-4-phenylmethoxybenzoyl chloride
CID 59202337
4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126222034

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid?
The IUPAC name of 4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid (CID 20986180) is 4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid?
The canonical SMILES for 4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid is Cc1cc(Br)c(C)c(C)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid?
The InChIKey is ZSUWGEJHJGFNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-10-8-15(18)11(2)12(3)16(10)21-9-13-4-6-14(7-5-13)17(19)20/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of 4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid?
4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid has a molecular weight of 349.22 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 20986180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).