(4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate

C21H16BrClO4 — CID 23012046

IUPAC(4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate
SMILESO=C(Oc1ccc(Br)cc1Cl)c1ccccc1OCCOc1ccccc1
InChIInChI=1S/C21H16BrClO4/c22-15-10-11-20(18(23)14-15)27-21(24)17-8-4-5-9-19(17)26-13-12-25-16-6-2-1-3-7-16/h1-11,14H,12-13H2
InChIKeyATFOTEGIIFNXJX-UHFFFAOYSA-N
MW447.71 g/mol
LogP5.78
Rot. Bonds7

About (4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate

(4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate (PubChem CID 23012046) has the molecular formula C21H16BrClO4 and a molecular weight of 447.71 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate
PubChem CID23012046
Molecular FormulaC21H16BrClO4
Molecular Weight447.71 g/mol
Exact Mass445.99
IUPAC Name(4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate
SMILESO=C(Oc1ccc(Br)cc1Cl)c1ccccc1OCCOc1ccccc1
InChIInChI=1S/C21H16BrClO4/c22-15-10-11-20(18(23)14-15)27-21(24)17-8-4-5-9-19(17)26-13-12-25-16-6-2-1-3-7-16/h1-11,14H,12-13H2
InChIKeyATFOTEGIIFNXJX-UHFFFAOYSA-N
XLogP5.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.71
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-chlorophenyl) 2-fluorobenzoate
CID 23011823
(4-bromo-2-chlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 32616046
[2-(2-phenoxyethoxycarbonyl)phenyl] 2-(2-phenylethoxy)benzoate
CID 17138630
2-phenoxyethyl 2-(4-chlorobenzoyl)oxybenzoate
CID 17138527
5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854563
[4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate
CID 17151537
2-phenoxyethyl 2-benzoyloxybenzoate
CID 17138536
[2-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17138612
ethyl 5-bromo-2-(2-ethoxybenzoyl)oxybenzoate
CID 17343270
(4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012119
4-bromo-2-chloro-1-(2-phenylmethoxyethoxy)benzene
CID 22503230
2-(4-bromo-2-chlorophenoxy)-1-(2-chlorophenyl)ethanone
CID 60624979

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate?
The IUPAC name of (4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate (CID 23012046) is (4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate is O=C(Oc1ccc(Br)cc1Cl)c1ccccc1OCCOc1ccccc1.
What is the InChIKey of (4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate?
The InChIKey is ATFOTEGIIFNXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClO4/c22-15-10-11-20(18(23)14-15)27-21(24)17-8-4-5-9-19(17)26-13-12-25-16-6-2-1-3-7-16/h1-11,14H,12-13H2.
What are the key properties of (4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate?
(4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate has a molecular weight of 447.71 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 23012046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).