1-bromo-4-chloro-2-methylbenzene;ethyl 2-(4-chloro-2-methylphenyl)benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C38H42BBrCl2O6 — CID 159345586

IUPAC1-bromo-4-chloro-2-methylbenzene;ethyl 2-(4-chloro-2-methylphenyl)benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc(Cl)cc1C.CCOC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1.Cc1cc(Cl)ccc1Br
InChIInChI=1S/C16H15ClO2.C15H21BO4.C7H6BrCl/c1-3-19-16(18)15-7-5-4-6-14(15)13-9-8-12(17)10-11(13)2;1-6-18-13(17)11-9-7-8-10-12(11)16-19-14(2,3)15(4,5)20-16;1-5-4-6(9)2-3-7(5)8/h4-10H,3H2,1-2H3;7-10H,6H2,1-5H3;2-4H,1H3
InChIKeyLGRKQJCKLAAYOL-UHFFFAOYSA-N
MW756.37 g/mol
LogP10.07
Rot. Bonds6

About 1-bromo-4-chloro-2-methylbenzene;ethyl 2-(4-chloro-2-methylphenyl)benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

1-bromo-4-chloro-2-methylbenzene;ethyl 2-(4-chloro-2-methylphenyl)benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 159345586) has the molecular formula C38H42BBrCl2O6 and a molecular weight of 756.37 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-methylbenzene;ethyl 2-(4-chloro-2-methylphenyl)benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Name1-bromo-4-chloro-2-methylbenzene;ethyl 2-(4-chloro-2-methylphenyl)benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID159345586
Molecular FormulaC38H42BBrCl2O6
Molecular Weight756.37 g/mol
Exact Mass754.16
IUPAC Name1-bromo-4-chloro-2-methylbenzene;ethyl 2-(4-chloro-2-methylphenyl)benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc(Cl)cc1C.CCOC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1.Cc1cc(Cl)ccc1Br
InChIInChI=1S/C16H15ClO2.C15H21BO4.C7H6BrCl/c1-3-19-16(18)15-7-5-4-6-14(15)13-9-8-12(17)10-11(13)2;1-6-18-13(17)11-9-7-8-10-12(11)16-19-14(2,3)15(4,5)20-16;1-5-4-6(9)2-3-7(5)8/h4-10H,3H2,1-2H3;7-10H,6H2,1-5H3;2-4H,1H3
InChIKeyLGRKQJCKLAAYOL-UHFFFAOYSA-N
XLogP10.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.37
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2-methylbenzene;ethyl 2-(4-chloro-2-methylphenyl)benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of 1-bromo-4-chloro-2-methylbenzene;ethyl 2-(4-chloro-2-methylphenyl)benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 159345586) is 1-bromo-4-chloro-2-methylbenzene;ethyl 2-(4-chloro-2-methylphenyl)benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for 1-bromo-4-chloro-2-methylbenzene;ethyl 2-(4-chloro-2-methylphenyl)benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for 1-bromo-4-chloro-2-methylbenzene;ethyl 2-(4-chloro-2-methylphenyl)benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CCOC(=O)c1ccccc1-c1ccc(Cl)cc1C.CCOC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1.Cc1cc(Cl)ccc1Br.
What is the InChIKey of 1-bromo-4-chloro-2-methylbenzene;ethyl 2-(4-chloro-2-methylphenyl)benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is LGRKQJCKLAAYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2.C15H21BO4.C7H6BrCl/c1-3-19-16(18)15-7-5-4-6-14(15)13-9-8-12(17)10-11(13)2;1-6-18-13(17)11-9-7-8-10-12(11)16-19-14(2,3)15(4,5)20-16;1-5-4-6(9)2-3-7(5)8/h4-10H,3H2,1-2H3;7-10H,6H2,1-5H3;2-4H,1H3.
What are the key properties of 1-bromo-4-chloro-2-methylbenzene;ethyl 2-(4-chloro-2-methylphenyl)benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
1-bromo-4-chloro-2-methylbenzene;ethyl 2-(4-chloro-2-methylphenyl)benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 756.37 g/mol, XLogP of 10.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-methylbenzene;ethyl 2-(4-chloro-2-methylphenyl)benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 159345586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).