2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid

C18H19BrO3 — CID 22680482

IUPAC2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid
SMILESCC(C)(C)c1ccc(OCc2ccccc2C(=O)O)c(Br)c1
InChIInChI=1S/C18H19BrO3/c1-18(2,3)13-8-9-16(15(19)10-13)22-11-12-6-4-5-7-14(12)17(20)21/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyPVQZVOCZZATWRW-UHFFFAOYSA-N
MW363.25 g/mol
LogP5.02
Rot. Bonds4

About 2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid

2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid (PubChem CID 22680482) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is 2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid
PubChem CID22680482
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid
SMILESCC(C)(C)c1ccc(OCc2ccccc2C(=O)O)c(Br)c1
InChIInChI=1S/C18H19BrO3/c1-18(2,3)13-8-9-16(15(19)10-13)22-11-12-6-4-5-7-14(12)17(20)21/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyPVQZVOCZZATWRW-UHFFFAOYSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.25
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-tert-butyl-1-phenylmethoxybenzene
CID 15152030
5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid
CID 20993310
2-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987953
2-[(2-bromo-4-tert-butylphenoxy)methyl]pyridine
CID 170931613
methyl 2-[(2-bromo-4-methylphenoxy)methyl]benzoate
CID 82976395
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-phenylbenzamide
CID 17350098
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-phenoxypropanehydrazide
CID 4940151
(E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 141005541
2-(2-bromo-4-tert-butylphenoxy)-N'-[2-(2-phenylphenoxy)acetyl]acetohydrazide
CID 17350300
2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid
CID 22687325
2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid
CID 63292656
2-[(2-bromo-4-fluorophenoxy)methyl]benzamide
CID 24710640

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid?
The IUPAC name of 2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid (CID 22680482) is 2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid?
The canonical SMILES for 2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid is CC(C)(C)c1ccc(OCc2ccccc2C(=O)O)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid?
The InChIKey is PVQZVOCZZATWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-18(2,3)13-8-9-16(15(19)10-13)22-11-12-6-4-5-7-14(12)17(20)21/h4-10H,11H2,1-3H3,(H,20,21).
What are the key properties of 2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid?
2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid has a molecular weight of 363.25 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 22680482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).