(4-bromophenyl) 3-phenoxybenzoate

C19H13BrO3 — CID 7900834

IUPAC(4-bromophenyl) 3-phenoxybenzoate
SMILESO=C(Oc1ccc(Br)cc1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H13BrO3/c20-15-9-11-17(12-10-15)23-19(21)14-5-4-8-18(13-14)22-16-6-2-1-3-7-16/h1-13H
InChIKeyCJSISSGURWDLFZ-UHFFFAOYSA-N
MW369.21 g/mol
LogP5.46
Rot. Bonds4

About (4-bromophenyl) 3-phenoxybenzoate

(4-bromophenyl) 3-phenoxybenzoate (PubChem CID 7900834) has the molecular formula C19H13BrO3 and a molecular weight of 369.21 g/mol. Its IUPAC name is (4-bromophenyl) 3-phenoxybenzoate.

Molecular Properties

Compound Name(4-bromophenyl) 3-phenoxybenzoate
PubChem CID7900834
Molecular FormulaC19H13BrO3
Molecular Weight369.21 g/mol
Exact Mass368.00
IUPAC Name(4-bromophenyl) 3-phenoxybenzoate
SMILESO=C(Oc1ccc(Br)cc1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H13BrO3/c20-15-9-11-17(12-10-15)23-19(21)14-5-4-8-18(13-14)22-16-6-2-1-3-7-16/h1-13H
InChIKeyCJSISSGURWDLFZ-UHFFFAOYSA-N
XLogP5.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.21
LogP ≤ 55.46
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

(4-bromo-2-fluorophenyl) 3-phenoxybenzoate
CID 7924595
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
[2-(4-bromophenyl)-2-oxoethyl] 3-phenoxybenzoate
CID 7701050
N-(4-bromophenyl)-3-phenoxybenzamide
CID 1318843
3-(4-bromophenoxy)-N-methylbenzamide
CID 169337021
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
(4-bromophenyl)-(4-phenoxyphenyl)methanone
CID 139928353
3-(6-bromonaphthalen-2-yl)oxybenzoic acid
CID 63941501
3-(4-bromophenoxy)-N-ethylbenzamide
CID 12941905
(4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 1217607
phenyl 3-ethenoxybenzoate
CID 67996629
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 3-phenoxybenzoate?
The IUPAC name of (4-bromophenyl) 3-phenoxybenzoate (CID 7900834) is (4-bromophenyl) 3-phenoxybenzoate.
What is the SMILES notation for (4-bromophenyl) 3-phenoxybenzoate?
The canonical SMILES for (4-bromophenyl) 3-phenoxybenzoate is O=C(Oc1ccc(Br)cc1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (4-bromophenyl) 3-phenoxybenzoate?
The InChIKey is CJSISSGURWDLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO3/c20-15-9-11-17(12-10-15)23-19(21)14-5-4-8-18(13-14)22-16-6-2-1-3-7-16/h1-13H.
What are the key properties of (4-bromophenyl) 3-phenoxybenzoate?
(4-bromophenyl) 3-phenoxybenzoate has a molecular weight of 369.21 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 3-phenoxybenzoate is sourced from PubChem (CID 7900834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).