N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide

C27H26Cl2N2O3 — CID 5218321

About N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide

N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 5218321) has the molecular formula C27H26Cl2N2O3 and a molecular weight of 497.42 g/mol. Its IUPAC name is N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

• Compound Name: N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide
• PubChem CID: 5218321
• Molecular Formula: C27H26Cl2N2O3
• Molecular Weight: 497.42 g/mol
• Exact Mass: 496.13
• IUPAC Name: N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide
• SMILES: CCC(C)c1ccc2oc(-c3ccc(C)c(NC(=O)C(C)Oc4ccc(Cl)cc4Cl)c3)nc2c1
• InChI: InChI=1S/C27H26Cl2N2O3/c1-5-15(2)18-8-10-25-23(12-18)31-27(34-25)19-7-6-16(3)22(13-19)30-26(32)17(4)33-24-11-9-20(28)14-21(24)29/h6-15,17H,5H2,1-4H3,(H,30,32)
• InChIKey: DKCJXLSKDIAJRX-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.42
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide?

The IUPAC name of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide (CID 5218321) is N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide.

What is the SMILES notation for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide?

The canonical SMILES for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide is CCC(C)c1ccc2oc(-c3ccc(C)c(NC(=O)C(C)Oc4ccc(Cl)cc4Cl)c3)nc2c1.

What is the InChIKey of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide?

The InChIKey is DKCJXLSKDIAJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O3/c1-5-15(2)18-8-10-25-23(12-18)31-27(34-25)19-7-6-16(3)22(13-19)30-26(32)17(4)33-24-11-9-20(28)14-21(24)29/h6-15,17H,5H2,1-4H3,(H,30,32).

What are the key properties of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide?

N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 497.42 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 5218321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).