2-benzyl-1,3-dichlorobenzene;bromobenzene;N-(2,6-dichlorophenyl)acetamide;methane

C30H34BrCl4NO — CID 160641235

IUPAC2-benzyl-1,3-dichlorobenzene;bromobenzene;N-(2,6-dichlorophenyl)acetamide;methane
SMILESBrc1ccccc1.C.C.C.CC(=O)Nc1c(Cl)cccc1Cl.Clc1cccc(Cl)c1Cc1ccccc1
InChIInChI=1S/C13H10Cl2.C8H7Cl2NO.C6H5Br.3CH4/c14-12-7-4-8-13(15)11(12)9-10-5-2-1-3-6-10;1-5(12)11-8-6(9)3-2-4-7(8)10;7-6-4-2-1-3-5-6;;;/h1-8H,9H2;2-4H,1H3,(H,11,12);1-5H;3*1H4
InChIKeyRJEWYFULFZPFOO-UHFFFAOYSA-N
MW646.32 g/mol
LogP11.89
Rot. Bonds3

About 2-benzyl-1,3-dichlorobenzene;bromobenzene;N-(2,6-dichlorophenyl)acetamide;methane

2-benzyl-1,3-dichlorobenzene;bromobenzene;N-(2,6-dichlorophenyl)acetamide;methane (PubChem CID 160641235) has the molecular formula C30H34BrCl4NO and a molecular weight of 646.32 g/mol. Its IUPAC name is 2-benzyl-1,3-dichlorobenzene;bromobenzene;N-(2,6-dichlorophenyl)acetamide;methane.

Molecular Properties

Compound Name2-benzyl-1,3-dichlorobenzene;bromobenzene;N-(2,6-dichlorophenyl)acetamide;methane
PubChem CID160641235
Molecular FormulaC30H34BrCl4NO
Molecular Weight646.32 g/mol
Exact Mass643.06
IUPAC Name2-benzyl-1,3-dichlorobenzene;bromobenzene;N-(2,6-dichlorophenyl)acetamide;methane
SMILESBrc1ccccc1.C.C.C.CC(=O)Nc1c(Cl)cccc1Cl.Clc1cccc(Cl)c1Cc1ccccc1
InChIInChI=1S/C13H10Cl2.C8H7Cl2NO.C6H5Br.3CH4/c14-12-7-4-8-13(15)11(12)9-10-5-2-1-3-6-10;1-5(12)11-8-6(9)3-2-4-7(8)10;7-6-4-2-1-3-5-6;;;/h1-8H,9H2;2-4H,1H3,(H,11,12);1-5H;3*1H4
InChIKeyRJEWYFULFZPFOO-UHFFFAOYSA-N
XLogP11.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.32
LogP ≤ 511.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,3-dichlorobenzene;bromobenzene;N-(2,6-dichlorophenyl)acetamide;methane?
The IUPAC name of 2-benzyl-1,3-dichlorobenzene;bromobenzene;N-(2,6-dichlorophenyl)acetamide;methane (CID 160641235) is 2-benzyl-1,3-dichlorobenzene;bromobenzene;N-(2,6-dichlorophenyl)acetamide;methane.
What is the SMILES notation for 2-benzyl-1,3-dichlorobenzene;bromobenzene;N-(2,6-dichlorophenyl)acetamide;methane?
The canonical SMILES for 2-benzyl-1,3-dichlorobenzene;bromobenzene;N-(2,6-dichlorophenyl)acetamide;methane is Brc1ccccc1.C.C.C.CC(=O)Nc1c(Cl)cccc1Cl.Clc1cccc(Cl)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1,3-dichlorobenzene;bromobenzene;N-(2,6-dichlorophenyl)acetamide;methane?
The InChIKey is RJEWYFULFZPFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2.C8H7Cl2NO.C6H5Br.3CH4/c14-12-7-4-8-13(15)11(12)9-10-5-2-1-3-6-10;1-5(12)11-8-6(9)3-2-4-7(8)10;7-6-4-2-1-3-5-6;;;/h1-8H,9H2;2-4H,1H3,(H,11,12);1-5H;3*1H4.
What are the key properties of 2-benzyl-1,3-dichlorobenzene;bromobenzene;N-(2,6-dichlorophenyl)acetamide;methane?
2-benzyl-1,3-dichlorobenzene;bromobenzene;N-(2,6-dichlorophenyl)acetamide;methane has a molecular weight of 646.32 g/mol, XLogP of 11.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,3-dichlorobenzene;bromobenzene;N-(2,6-dichlorophenyl)acetamide;methane is sourced from PubChem (CID 160641235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).