(4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate

C20H14BrFO3 — CID 20586871

IUPAC(4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate
SMILESO=C(Oc1ccc(Br)cc1F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H14BrFO3/c21-16-8-11-19(18(22)12-16)25-20(23)15-6-9-17(10-7-15)24-13-14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyUYRZGWCYJAGTSZ-UHFFFAOYSA-N
MW401.23 g/mol
LogP5.39
Rot. Bonds5

About (4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate

(4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate (PubChem CID 20586871) has the molecular formula C20H14BrFO3 and a molecular weight of 401.23 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate
PubChem CID20586871
Molecular FormulaC20H14BrFO3
Molecular Weight401.23 g/mol
Exact Mass400.01
IUPAC Name(4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate
SMILESO=C(Oc1ccc(Br)cc1F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H14BrFO3/c21-16-8-11-19(18(22)12-16)25-20(23)15-6-9-17(10-7-15)24-13-14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyUYRZGWCYJAGTSZ-UHFFFAOYSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.23
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 4-phenylmethoxybenzoate
CID 7221984
[4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate
CID 58741237
(4-bromo-2-fluorophenyl) 3-phenoxybenzoate
CID 7924595
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7547952
(3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate
CID 142737532
benzhydryl 4-[(4-bromophenoxy)methyl]benzoate
CID 126182392
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-phenylmethanone
CID 7717780
[2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 18276849
4-phenylmethoxybenzoyl fluoride
CID 154719359
(4-bromo-2-fluorophenyl) 5-bromofuran-2-carboxylate
CID 16551440
(2-oxochromen-4-yl) 4-phenylmethoxybenzoate
CID 3794106

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate?
The IUPAC name of (4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate (CID 20586871) is (4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate is O=C(Oc1ccc(Br)cc1F)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate?
The InChIKey is UYRZGWCYJAGTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFO3/c21-16-8-11-19(18(22)12-16)25-20(23)15-6-9-17(10-7-15)24-13-14-4-2-1-3-5-14/h1-12H,13H2.
What are the key properties of (4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate?
(4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate has a molecular weight of 401.23 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate is sourced from PubChem (CID 20586871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).