[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate

C22H15BrCl2O4 — CID 126186853

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate
SMILESO=C(COC(=O)c1ccc(COc2ccc(Br)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H15BrCl2O4/c23-17-6-8-18(9-7-17)28-12-14-1-3-15(4-2-14)22(27)29-13-21(26)16-5-10-19(24)20(25)11-16/h1-11H,12-13H2
InChIKeyXNHYFKGNLFKREI-UHFFFAOYSA-N
MW494.17 g/mol
LogP6.37
Rot. Bonds7

About [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate (PubChem CID 126186853) has the molecular formula C22H15BrCl2O4 and a molecular weight of 494.17 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate
PubChem CID126186853
Molecular FormulaC22H15BrCl2O4
Molecular Weight494.17 g/mol
Exact Mass491.95
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate
SMILESO=C(COC(=O)c1ccc(COc2ccc(Br)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H15BrCl2O4/c23-17-6-8-18(9-7-17)28-12-14-1-3-15(4-2-14)22(27)29-13-21(26)16-5-10-19(24)20(25)11-16/h1-11H,12-13H2
InChIKeyXNHYFKGNLFKREI-UHFFFAOYSA-N
XLogP6.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.17
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate
CID 126190799
[2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 18276849
[2-(3-bromophenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873534
bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
CID 3112620
2-(4-chlorophenoxy)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]ethanone
CID 2801382
(3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092678
[2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 42983019
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7239747
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate (CID 126186853) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate is O=C(COC(=O)c1ccc(COc2ccc(Br)cc2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate?
The InChIKey is XNHYFKGNLFKREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl2O4/c23-17-6-8-18(9-7-17)28-12-14-1-3-15(4-2-14)22(27)29-13-21(26)16-5-10-19(24)20(25)11-16/h1-11H,12-13H2.
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate has a molecular weight of 494.17 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate is sourced from PubChem (CID 126186853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).