[4-bromo-4-(2,4-dichlorophenoxy)-2,2-dimethyl-3-oxobutyl] 2-(4-chlorophenyl)acetate

C20H18BrCl3O4 — CID 54237421

IUPAC[4-bromo-4-(2,4-dichlorophenoxy)-2,2-dimethyl-3-oxobutyl] 2-(4-chlorophenyl)acetate
SMILESCC(C)(COC(=O)Cc1ccc(Cl)cc1)C(=O)C(Br)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18BrCl3O4/c1-20(2,11-27-17(25)9-12-3-5-13(22)6-4-12)18(26)19(21)28-16-8-7-14(23)10-15(16)24/h3-8,10,19H,9,11H2,1-2H3
InChIKeyQNOAXTLTVKSPKJ-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.13
Rot. Bonds8

About [4-bromo-4-(2,4-dichlorophenoxy)-2,2-dimethyl-3-oxobutyl] 2-(4-chlorophenyl)acetate

[4-bromo-4-(2,4-dichlorophenoxy)-2,2-dimethyl-3-oxobutyl] 2-(4-chlorophenyl)acetate (PubChem CID 54237421) has the molecular formula C20H18BrCl3O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is [4-bromo-4-(2,4-dichlorophenoxy)-2,2-dimethyl-3-oxobutyl] 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[4-bromo-4-(2,4-dichlorophenoxy)-2,2-dimethyl-3-oxobutyl] 2-(4-chlorophenyl)acetate
PubChem CID54237421
Molecular FormulaC20H18BrCl3O4
Molecular Weight508.62 g/mol
Exact Mass505.95
IUPAC Name[4-bromo-4-(2,4-dichlorophenoxy)-2,2-dimethyl-3-oxobutyl] 2-(4-chlorophenyl)acetate
SMILESCC(C)(COC(=O)Cc1ccc(Cl)cc1)C(=O)C(Br)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18BrCl3O4/c1-20(2,11-27-17(25)9-12-3-5-13(22)6-4-12)18(26)19(21)28-16-8-7-14(23)10-15(16)24/h3-8,10,19H,9,11H2,1-2H3
InChIKeyQNOAXTLTVKSPKJ-UHFFFAOYSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl3-[2-(2,4-dichlorophenoxy)ethoxy]-2-phenylacrylate
CID 1798821
Fenclofenac Ethyl Ester
CID 44277114
ethyl (2S)-3-[(2S)-3-(2,4-dichlorophenoxy)-2-fluoropropoxy]-2-phenyl-2-propan-2-yloxypropanoate
CID 158376419
2-Oxo-2-phenylethyl (2,4-dichlorophenoxy)acetate
CID 768874
2-Oxo-2-phenylethyl 4-(2,4-dichlorophenoxy)butanoate
CID 1613083
2-(4-Bromophenyl)-2-oxoethyl 4-(2,4-dichlorophenoxy)butanoate
CID 1613583
1-(2,4-Dichlorophenoxy)-3-methyl-3-phenylbutan-2-one
CID 13578393
3-Methyl-3-phenyl-1-(2,4,6-trichlorophenoxy)butan-2-one
CID 13578394
Methyl 2-(4-bromomethyl-2,6-dichlorophenoxy)-2-phenylacetate
CID 19385677
1-Bromo-4-chloro-3-(chloromethyl)-1-(4-chlorophenoxy)-3-(4-chlorophenyl)butan-2-one
CID 20286592
4-Bromo-4-[4-[(4-chlorophenyl)methyl]phenoxy]-2,2-dimethyl-3-oxobutanoic acid
CID 20538625
[1-Bromo-1-(2,4-dichlorophenoxy)-3,3-dimethyl-2-oxo-4-phenylbutyl] acetate
CID 21319185

Frequently Asked Questions

What is the IUPAC name of [4-bromo-4-(2,4-dichlorophenoxy)-2,2-dimethyl-3-oxobutyl] 2-(4-chlorophenyl)acetate?
The IUPAC name of [4-bromo-4-(2,4-dichlorophenoxy)-2,2-dimethyl-3-oxobutyl] 2-(4-chlorophenyl)acetate (CID 54237421) is [4-bromo-4-(2,4-dichlorophenoxy)-2,2-dimethyl-3-oxobutyl] 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [4-bromo-4-(2,4-dichlorophenoxy)-2,2-dimethyl-3-oxobutyl] 2-(4-chlorophenyl)acetate?
The canonical SMILES for [4-bromo-4-(2,4-dichlorophenoxy)-2,2-dimethyl-3-oxobutyl] 2-(4-chlorophenyl)acetate is CC(C)(COC(=O)Cc1ccc(Cl)cc1)C(=O)C(Br)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of [4-bromo-4-(2,4-dichlorophenoxy)-2,2-dimethyl-3-oxobutyl] 2-(4-chlorophenyl)acetate?
The InChIKey is QNOAXTLTVKSPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrCl3O4/c1-20(2,11-27-17(25)9-12-3-5-13(22)6-4-12)18(26)19(21)28-16-8-7-14(23)10-15(16)24/h3-8,10,19H,9,11H2,1-2H3.
What are the key properties of [4-bromo-4-(2,4-dichlorophenoxy)-2,2-dimethyl-3-oxobutyl] 2-(4-chlorophenyl)acetate?
[4-bromo-4-(2,4-dichlorophenoxy)-2,2-dimethyl-3-oxobutyl] 2-(4-chlorophenyl)acetate has a molecular weight of 508.62 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-4-(2,4-dichlorophenoxy)-2,2-dimethyl-3-oxobutyl] 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 54237421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).