(4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate

C15H11BrCl2O2 — CID 19181611

IUPAC(4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate
SMILESCc1cc(Br)cc(C)c1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11BrCl2O2/c1-8-5-11(16)6-9(2)14(8)20-15(19)10-3-4-12(17)13(18)7-10/h3-7H,1-2H3
InChIKeyFONATRXDQQYPTI-UHFFFAOYSA-N
MW374.06 g/mol
LogP5.59
Rot. Bonds2

About (4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate

(4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate (PubChem CID 19181611) has the molecular formula C15H11BrCl2O2 and a molecular weight of 374.06 g/mol. Its IUPAC name is (4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate.

Molecular Properties

Compound Name(4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate
PubChem CID19181611
Molecular FormulaC15H11BrCl2O2
Molecular Weight374.06 g/mol
Exact Mass371.93
IUPAC Name(4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate
SMILESCc1cc(Br)cc(C)c1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11BrCl2O2/c1-8-5-11(16)6-9(2)14(8)20-15(19)10-3-4-12(17)13(18)7-10/h3-7H,1-2H3
InChIKeyFONATRXDQQYPTI-UHFFFAOYSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.06
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate
CID 3307499
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013394
(4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3476440
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012970
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012204
(4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate
CID 7920826
(4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3581621
(4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate
CID 7920840
(4-bromo-2-chloro-6-methylphenyl) acetate
CID 130685721
(2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate
CID 23011591
(E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 170873268
(4-carbonochloridoylphenyl) 3,4-dichlorobenzoate
CID 91679824

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate?
The IUPAC name of (4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate (CID 19181611) is (4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate.
What is the SMILES notation for (4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate?
The canonical SMILES for (4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate is Cc1cc(Br)cc(C)c1OC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate?
The InChIKey is FONATRXDQQYPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl2O2/c1-8-5-11(16)6-9(2)14(8)20-15(19)10-3-4-12(17)13(18)7-10/h3-7H,1-2H3.
What are the key properties of (4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate?
(4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate has a molecular weight of 374.06 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate is sourced from PubChem (CID 19181611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).