2-[2-(3-bromophenoxy)ethoxy]-4-chlorobenzoic acid

C15H12BrClO4 — CID 45418932

IUPAC2-[2-(3-bromophenoxy)ethoxy]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1OCCOc1cccc(Br)c1
InChIInChI=1S/C15H12BrClO4/c16-10-2-1-3-12(8-10)20-6-7-21-14-9-11(17)4-5-13(14)15(18)19/h1-5,8-9H,6-7H2,(H,18,19)
InChIKeyIWBXYRXMQOCFIV-UHFFFAOYSA-N
MW371.61 g/mol
LogP4.26
Rot. Bonds6

About 2-[2-(3-bromophenoxy)ethoxy]-4-chlorobenzoic acid

2-[2-(3-bromophenoxy)ethoxy]-4-chlorobenzoic acid (PubChem CID 45418932) has the molecular formula C15H12BrClO4 and a molecular weight of 371.61 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethoxy]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethoxy]-4-chlorobenzoic acid
PubChem CID45418932
Molecular FormulaC15H12BrClO4
Molecular Weight371.61 g/mol
Exact Mass369.96
IUPAC Name2-[2-(3-bromophenoxy)ethoxy]-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1OCCOc1cccc(Br)c1
InChIInChI=1S/C15H12BrClO4/c16-10-2-1-3-12(8-10)20-6-7-21-14-9-11(17)4-5-13(14)15(18)19/h1-5,8-9H,6-7H2,(H,18,19)
InChIKeyIWBXYRXMQOCFIV-UHFFFAOYSA-N
XLogP4.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.61
LogP ≤ 54.26
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-chloro-2-[2-(3-chlorophenoxy)ethoxy]benzoic acid
CID 60651656
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
4-chloro-2-(6-hydroxyhexoxy)benzoic acid
CID 104651474
2-(4-bromophenoxy)-4-chlorobenzoic acid
CID 55225362
1-[2-[2-(3-bromophenoxy)ethoxy]-4-fluorophenyl]ethanone
CID 63069027
3-[2-(3-bromophenoxy)ethoxy]pyridine-2-carboxylic acid
CID 61380364
4-(3-bromophenoxy)-2-chlorobenzoic acid
CID 63512624
[4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717731
4-[2-(3-bromophenoxy)ethoxy]-1,2-dichlorobenzene
CID 60626996
4-(3-bromophenoxy)-2-(4-chlorophenyl)butanoic acid
CID 79430529
4-[2-(4-chlorophenoxy)ethoxy]-2-hydroxybenzoic acid
CID 19857045
5-chloro-2-[2-(2,5-dichlorophenoxy)ethoxy]benzoic acid
CID 20988301

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethoxy]-4-chlorobenzoic acid?
The IUPAC name of 2-[2-(3-bromophenoxy)ethoxy]-4-chlorobenzoic acid (CID 45418932) is 2-[2-(3-bromophenoxy)ethoxy]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethoxy]-4-chlorobenzoic acid?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethoxy]-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)cc1OCCOc1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethoxy]-4-chlorobenzoic acid?
The InChIKey is IWBXYRXMQOCFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO4/c16-10-2-1-3-12(8-10)20-6-7-21-14-9-11(17)4-5-13(14)15(18)19/h1-5,8-9H,6-7H2,(H,18,19).
What are the key properties of 2-[2-(3-bromophenoxy)ethoxy]-4-chlorobenzoic acid?
2-[2-(3-bromophenoxy)ethoxy]-4-chlorobenzoic acid has a molecular weight of 371.61 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethoxy]-4-chlorobenzoic acid is sourced from PubChem (CID 45418932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).