4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid

C16H15BrO3 — CID 20984290

IUPAC4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid
SMILESCCc1cc(Br)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H15BrO3/c1-2-12-9-14(17)7-8-15(12)20-10-11-3-5-13(6-4-11)16(18)19/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyZMHIJAHZWHKXMG-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.29
Rot. Bonds5

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

4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid (PubChem CID 20984290) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid
PubChem CID20984290
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid
SMILESCCc1cc(Br)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H15BrO3/c1-2-12-9-14(17)7-8-15(12)20-10-11-3-5-13(6-4-11)16(18)19/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyZMHIJAHZWHKXMG-UHFFFAOYSA-N
XLogP4.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,4-dibromophenoxy)methyl]benzoic acid
CID 43235934
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid
CID 20988596
4-[(4-ethyl-2-methoxyphenoxy)methyl]benzoic acid
CID 104637822
4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid
CID 22105519
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126221971
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
1-(4-bromo-2-ethylphenoxy)propan-2-one
CID 58963157
[4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]phenyl]methanol
CID 112630832
(5-bromo-2-phenylmethoxyphenyl)methylcarbamic acid
CID 68634173
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid?
The IUPAC name of 4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid (CID 20984290) is 4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid?
The canonical SMILES for 4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid is CCc1cc(Br)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid?
The InChIKey is ZMHIJAHZWHKXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-2-12-9-14(17)7-8-15(12)20-10-11-3-5-13(6-4-11)16(18)19/h3-9H,2,10H2,1H3,(H,18,19).
What are the key properties of 4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid?
4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid has a molecular weight of 335.20 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 20984290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).