(2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate

C20H22BrClO3 — CID 19206055

IUPAC(2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)Oc2c(C)cccc2C)c(Br)c(C)c1Cl
InChIInChI=1S/C20H22BrClO3/c1-12-7-5-8-13(2)20(12)25-17(23)9-6-10-24-16-11-14(3)19(22)15(4)18(16)21/h5,7-8,11H,6,9-10H2,1-4H3
InChIKeyFBHXLZVROLXVHW-UHFFFAOYSA-N
MW425.75 g/mol
LogP6.10
Rot. Bonds6

About (2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate

(2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate (PubChem CID 19206055) has the molecular formula C20H22BrClO3 and a molecular weight of 425.75 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
PubChem CID19206055
Molecular FormulaC20H22BrClO3
Molecular Weight425.75 g/mol
Exact Mass424.04
IUPAC Name(2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)Oc2c(C)cccc2C)c(Br)c(C)c1Cl
InChIInChI=1S/C20H22BrClO3/c1-12-7-5-8-13(2)20(12)25-17(23)9-6-10-24-16-11-14(3)19(22)15(4)18(16)21/h5,7-8,11H,6,9-10H2,1-4H3
InChIKeyFBHXLZVROLXVHW-UHFFFAOYSA-N
XLogP6.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.75
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206075
(2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206077
N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
CID 19205916
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methylpropyl)butanamide
CID 19205848
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206078
N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
CID 19205996
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 19205871
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide
CID 19205855
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206107
phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206113
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 19205951
(2,6-dimethylphenyl) 4-aminobutanoate
CID 67242908

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
The IUPAC name of (2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate (CID 19206055) is (2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate.
What is the SMILES notation for (2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
The canonical SMILES for (2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate is Cc1cc(OCCCC(=O)Oc2c(C)cccc2C)c(Br)c(C)c1Cl.
What is the InChIKey of (2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
The InChIKey is FBHXLZVROLXVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClO3/c1-12-7-5-8-13(2)20(12)25-17(23)9-6-10-24-16-11-14(3)19(22)15(4)18(16)21/h5,7-8,11H,6,9-10H2,1-4H3.
What are the key properties of (2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate?
(2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate has a molecular weight of 425.75 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate is sourced from PubChem (CID 19206055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).