bis(4-[(2,6-dichlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine);4-[(2,6-difluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine

C78H58Cl4F2N12O8 — CID 159334608

About bis(4-[(2,6-dichlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine);4-[(2,6-difluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine

bis(4-[(2,6-dichlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine);4-[(2,6-difluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine (PubChem CID 159334608) has the molecular formula C78H58Cl4F2N12O8 and a molecular weight of 1471.21 g/mol. Its IUPAC name is bis(4-[(2,6-dichlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine);4-[(2,6-difluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine.

Molecular Properties

• Compound Name: bis(4-[(2,6-dichlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine);4-[(2,6-difluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
• PubChem CID: 159334608
• Molecular Formula: C78H58Cl4F2N12O8
• Molecular Weight: 1471.21 g/mol
• Exact Mass: 1468.32
• IUPAC Name: bis(4-[(2,6-dichlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine);4-[(2,6-difluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
• SMILES: Cc1cccc(C)c1COc1cccc2onc(Nc3cccnc3)c12.Clc1cccc(Cl)c1COc1cccc2onc(Nc3cccnc3)c12.Clc1cccc(Cl)c1COc1cccc2onc(Nc3cccnc3)c12.Fc1cccc(F)c1COc1cccc2onc(Nc3cccnc3)c12
• InChI: InChI=1S/C21H19N3O2.2C19H13Cl2N3O2.C19H13F2N3O2/c1-14-6-3-7-15(2)17(14)13-25-18-9-4-10-19-20(18)21(24-26-19)23-16-8-5-11-22-12-16;3*20-14-5-1-6-15(21)13(14)11-25-16-7-2-8-17-18(16)19(24-26-17)23-12-4-3-9-22-10-12/h3-12H,13H2,1-2H3,(H,23,24);3*1-10H,11H2,(H,23,24)
• InChIKey: LFJHCUNRANMMCM-UHFFFAOYSA-N
• XLogP: 21.69
• TPSA: 240.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.21
LogP ≤ 5	21.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of bis(4-[(2,6-dichlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine);4-[(2,6-difluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine?

The IUPAC name of bis(4-[(2,6-dichlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine);4-[(2,6-difluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine (CID 159334608) is bis(4-[(2,6-dichlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine);4-[(2,6-difluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine.

What is the SMILES notation for bis(4-[(2,6-dichlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine);4-[(2,6-difluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine?

The canonical SMILES for bis(4-[(2,6-dichlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine);4-[(2,6-difluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine is Cc1cccc(C)c1COc1cccc2onc(Nc3cccnc3)c12.Clc1cccc(Cl)c1COc1cccc2onc(Nc3cccnc3)c12.Clc1cccc(Cl)c1COc1cccc2onc(Nc3cccnc3)c12.Fc1cccc(F)c1COc1cccc2onc(Nc3cccnc3)c12.

What is the InChIKey of bis(4-[(2,6-dichlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine);4-[(2,6-difluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine?

The InChIKey is LFJHCUNRANMMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2.2C19H13Cl2N3O2.C19H13F2N3O2/c1-14-6-3-7-15(2)17(14)13-25-18-9-4-10-19-20(18)21(24-26-19)23-16-8-5-11-22-12-16;3*20-14-5-1-6-15(21)13(14)11-25-16-7-2-8-17-18(16)19(24-26-17)23-12-4-3-9-22-10-12/h3-12H,13H2,1-2H3,(H,23,24);3*1-10H,11H2,(H,23,24).

What are the key properties of bis(4-[(2,6-dichlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine);4-[(2,6-difluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine?

bis(4-[(2,6-dichlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine);4-[(2,6-difluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine has a molecular weight of 1471.21 g/mol, XLogP of 21.69, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[(2,6-dichlorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine);4-[(2,6-difluorophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;4-[(2,6-dimethylphenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 159334608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).