N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide

C27H18Cl4N2O3 — CID 17318807

About N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide

N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (PubChem CID 17318807) has the molecular formula C27H18Cl4N2O3 and a molecular weight of 560.26 g/mol. Its IUPAC name is N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
• PubChem CID: 17318807
• Molecular Formula: C27H18Cl4N2O3
• Molecular Weight: 560.26 g/mol
• Exact Mass: 558.01
• IUPAC Name: N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
• SMILES: Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1Cl
• InChI: InChI=1S/C27H18Cl4N2O3/c1-13-23(29)14(2)25(31)26(24(13)30)35-12-22(34)32-15-9-10-21-20(11-15)33-27(36-21)18-7-3-6-17-16(18)5-4-8-19(17)28/h3-11H,12H2,1-2H3,(H,32,34)
• InChIKey: KXLPEZSBEPQGRT-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.26
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?

The IUPAC name of N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (CID 17318807) is N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.

What is the SMILES notation for N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?

The canonical SMILES for N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1Cl.

What is the InChIKey of N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?

The InChIKey is KXLPEZSBEPQGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl4N2O3/c1-13-23(29)14(2)25(31)26(24(13)30)35-12-22(34)32-15-9-10-21-20(11-15)33-27(36-21)18-7-3-6-17-16(18)5-4-8-19(17)28/h3-11H,12H2,1-2H3,(H,32,34).

What are the key properties of N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?

N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide has a molecular weight of 560.26 g/mol, XLogP of 8.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 17318807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).