2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate

C22H16BrClO4 — CID 2548738

IUPAC2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate
SMILESO=C(OCCOc1ccc(Br)cc1)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H16BrClO4/c23-16-7-11-18(12-8-16)27-13-14-28-22(26)20-4-2-1-3-19(20)21(25)15-5-9-17(24)10-6-15/h1-12H,13-14H2
InChIKeyIWFRRVOWSWUWEZ-UHFFFAOYSA-N
MW459.72 g/mol
LogP5.57
Rot. Bonds7

About 2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate

2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate (PubChem CID 2548738) has the molecular formula C22H16BrClO4 and a molecular weight of 459.72 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate
PubChem CID2548738
Molecular FormulaC22H16BrClO4
Molecular Weight459.72 g/mol
Exact Mass457.99
IUPAC Name2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate
SMILESO=C(OCCOc1ccc(Br)cc1)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H16BrClO4/c23-16-7-11-18(12-8-16)27-13-14-28-22(26)20-4-2-1-3-19(20)21(25)15-5-9-17(24)10-6-15/h1-12H,13-14H2
InChIKeyIWFRRVOWSWUWEZ-UHFFFAOYSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl 2-(4-chlorobenzoyl)oxybenzoate
CID 17138527
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 91731830
2-(4-bromophenoxy)ethyl 2-(4-chlorophenoxy)acetate
CID 2363711
decyl 2-(4-chlorobenzoyl)benzoate
CID 175281654
benzyl 2-(4-chlorobenzoyl)benzoate
CID 2375754
2-(2-chlorophenoxy)ethyl 2-benzoylbenzoate
CID 7865480
2-(4-bromophenoxy)ethyl 4-aminobenzoate
CID 60643099
phenacyl 2-(4-chlorobenzoyl)benzoate
CID 2586328
2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate
CID 7695819
2-benzoyloxyethyl 2-benzoylbenzoate
CID 2456527
2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate (CID 2548738) is 2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate is O=C(OCCOc1ccc(Br)cc1)c1ccccc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate?
The InChIKey is IWFRRVOWSWUWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClO4/c23-16-7-11-18(12-8-16)27-13-14-28-22(26)20-4-2-1-3-19(20)21(25)15-5-9-17(24)10-6-15/h1-12H,13-14H2.
What are the key properties of 2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate?
2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate has a molecular weight of 459.72 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate is sourced from PubChem (CID 2548738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).