5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid

C18H19BrO4 — CID 22683649

IUPAC5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid
SMILESCC(C)c1ccccc1OCCOc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C18H19BrO4/c1-12(2)14-5-3-4-6-16(14)22-9-10-23-17-8-7-13(19)11-15(17)18(20)21/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)
InChIKeyNQVUAHBBFYBVNS-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.73
Rot. Bonds7

About 5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid

5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid (PubChem CID 22683649) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is 5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid
PubChem CID22683649
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid
SMILESCC(C)c1ccccc1OCCOc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C18H19BrO4/c1-12(2)14-5-3-4-6-16(14)22-9-10-23-17-8-7-13(19)11-15(17)18(20)21/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)
InChIKeyNQVUAHBBFYBVNS-UHFFFAOYSA-N
XLogP4.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854378
(2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate
CID 23013157
4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid
CID 43364865
5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484672
5-bromo-2-[2-(2-butan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854377
5-bromo-2-(2-phenylethoxy)benzoic acid
CID 16641240
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854563
2-(4-bromophenyl)-N-[2-(2-propan-2-ylphenoxy)ethyl]acetamide
CID 113100170
5-bromo-2-nonoxybenzoic acid
CID 43129492
5-bromo-2-propan-2-yloxy-N'-[2-(2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 17051675
5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854469

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid?
The IUPAC name of 5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid (CID 22683649) is 5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid?
The canonical SMILES for 5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid is CC(C)c1ccccc1OCCOc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid?
The InChIKey is NQVUAHBBFYBVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-12(2)14-5-3-4-6-16(14)22-9-10-23-17-8-7-13(19)11-15(17)18(20)21/h3-8,11-12H,9-10H2,1-2H3,(H,20,21).
What are the key properties of 5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid?
5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid has a molecular weight of 379.25 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 22683649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).