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

C18H19BrO3 — CID 20988596

IUPAC4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid
SMILESCC(C)(C)c1cc(Br)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H19BrO3/c1-18(2,3)15-10-14(19)8-9-16(15)22-11-12-4-6-13(7-5-12)17(20)21/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyHWVKXGMAJITVDM-UHFFFAOYSA-N
MW363.25 g/mol
LogP5.02
Rot. Bonds4

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

4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid (PubChem CID 20988596) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is 4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid
PubChem CID20988596
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid
SMILESCC(C)(C)c1cc(Br)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H19BrO3/c1-18(2,3)15-10-14(19)8-9-16(15)22-11-12-4-6-13(7-5-12)17(20)21/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyHWVKXGMAJITVDM-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

4-[(2,4-dibromophenoxy)methyl]benzoic acid
CID 43235934
4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid
CID 20984290
N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-2-phenylmethoxybenzohydrazide
CID 17051880
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
4-bromo-1-tert-butyl-2-phenylmethoxybenzene
CID 90310776
(4-bromo-2-tert-butylphenyl) 4-methylbenzoate
CID 17074458
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
(4-bromo-2-tert-butylphenyl) 4-propoxybenzoate
CID 17074476
4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126221971
4-bromo-2-tert-butyl-1-propoxybenzene
CID 22619457
2-(4-bromo-2-tert-butylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19171967
N-(4-acetylphenyl)-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 7721081

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid?
The IUPAC name of 4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid (CID 20988596) is 4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid?
The canonical SMILES for 4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid is CC(C)(C)c1cc(Br)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid?
The InChIKey is HWVKXGMAJITVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-18(2,3)15-10-14(19)8-9-16(15)22-11-12-4-6-13(7-5-12)17(20)21/h4-10H,11H2,1-3H3,(H,20,21).
What are the key properties of 4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid?
4-[(4-bromo-2-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 4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 20988596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).