(4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate

C16H14BrClO2 — CID 7920840

IUPAC(4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)Oc2c(C)cc(Br)cc2Cl)c1
InChIInChI=1S/C16H14BrClO2/c1-9-4-5-10(2)13(6-9)16(19)20-15-11(3)7-12(17)8-14(15)18/h4-8H,1-3H3
InChIKeyABESYVANXSWFSU-UHFFFAOYSA-N
MW353.64 g/mol
LogP5.25
Rot. Bonds2

About (4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate

(4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate (PubChem CID 7920840) has the molecular formula C16H14BrClO2 and a molecular weight of 353.64 g/mol. Its IUPAC name is (4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate.

Molecular Properties

Compound Name(4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate
PubChem CID7920840
Molecular FormulaC16H14BrClO2
Molecular Weight353.64 g/mol
Exact Mass351.99
IUPAC Name(4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)Oc2c(C)cc(Br)cc2Cl)c1
InChIInChI=1S/C16H14BrClO2/c1-9-4-5-10(2)13(6-9)16(19)20-15-11(3)7-12(17)8-14(15)18/h4-8H,1-3H3
InChIKeyABESYVANXSWFSU-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.64
LogP ≤ 55.25
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-chloro-6-methylphenyl) acetate
CID 130685721
(4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2673569
(4-bromo-2-chlorophenyl)-(2,5-dimethylphenyl)methanone
CID 43805047
(4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate
CID 19181611
(4-bromo-2-chloro-6-methylphenyl) pyrazine-2-carboxylate
CID 2445745
(5-bromo-2-chlorophenyl)-(2,5-dimethylphenyl)methanone
CID 43378824
(4-bromo-2-chloro-6-methylphenyl) quinoxaline-2-carboxylate
CID 7536970
2-(4-bromo-2-chloro-6-methylphenoxy)-1-(2-methylphenyl)ethanone
CID 63567782
(4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3581621
(4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3476440
(4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate
CID 7920826
nitroso 2,5-dimethylbenzoate
CID 175399120

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate?
The IUPAC name of (4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate (CID 7920840) is (4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate.
What is the SMILES notation for (4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate?
The canonical SMILES for (4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)Oc2c(C)cc(Br)cc2Cl)c1.
What is the InChIKey of (4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate?
The InChIKey is ABESYVANXSWFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO2/c1-9-4-5-10(2)13(6-9)16(19)20-15-11(3)7-12(17)8-14(15)18/h4-8H,1-3H3.
What are the key properties of (4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate?
(4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate has a molecular weight of 353.64 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate is sourced from PubChem (CID 7920840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).