[2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate

C20H12BrClO4 — CID 91716480

IUPAC[2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccccc1OC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H12BrClO4/c21-15-9-5-13(6-10-15)19(23)25-17-3-1-2-4-18(17)26-20(24)14-7-11-16(22)12-8-14/h1-12H
InChIKeyDIKLITLFCIJVHF-UHFFFAOYSA-N
MW431.67 g/mol
LogP5.54
Rot. Bonds4

About [2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate

[2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate (PubChem CID 91716480) has the molecular formula C20H12BrClO4 and a molecular weight of 431.67 g/mol. Its IUPAC name is [2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate
PubChem CID91716480
Molecular FormulaC20H12BrClO4
Molecular Weight431.67 g/mol
Exact Mass429.96
IUPAC Name[2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccccc1OC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H12BrClO4/c21-15-9-5-13(6-10-15)19(23)25-17-3-1-2-4-18(17)26-20(24)14-7-11-16(22)12-8-14/h1-12H
InChIKeyDIKLITLFCIJVHF-UHFFFAOYSA-N
XLogP5.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.67
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl) 4-bromobenzoate
CID 530842
(2-iodophenyl) 4-bromobenzoate
CID 11211820
[1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 45054760
(5-hydroxynaphthalen-1-yl) 4-chlorobenzoate
CID 7313966
[2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate
CID 102363049
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889661
chloro 4-chlorobenzoate
CID 67325757
2-phenoxyethyl 2-(4-chlorobenzoyl)oxybenzoate
CID 17138527
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4155422
[[amino-(4-bromophenyl)methylidene]amino] 4-chlorobenzoate
CID 2869302
(2-bromo-4-formylphenyl) 4-chlorobenzoate
CID 4766641

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate?
The IUPAC name of [2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate (CID 91716480) is [2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate is O=C(Oc1ccccc1OC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate?
The InChIKey is DIKLITLFCIJVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrClO4/c21-15-9-5-13(6-10-15)19(23)25-17-3-1-2-4-18(17)26-20(24)14-7-11-16(22)12-8-14/h1-12H.
What are the key properties of [2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate?
[2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate has a molecular weight of 431.67 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 91716480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).