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

C25H21Cl3N2O3 — CID 17117086

IUPACN-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
SMILESCCc1ccc(-c2nc3cc(NC(=O)COc4c(Cl)c(C)c(Cl)c(C)c4Cl)ccc3o2)cc1
InChIInChI=1S/C25H21Cl3N2O3/c1-4-15-5-7-16(8-6-15)25-30-18-11-17(9-10-19(18)33-25)29-20(31)12-32-24-22(27)13(2)21(26)14(3)23(24)28/h5-11H,4,12H2,1-3H3,(H,29,31)
InChIKeyYVLJIXJVFPRIPH-UHFFFAOYSA-N
MW503.81 g/mol
LogP7.65
Rot. Bonds6

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

N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (PubChem CID 17117086) has the molecular formula C25H21Cl3N2O3 and a molecular weight of 503.81 g/mol. Its IUPAC name is N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
PubChem CID17117086
Molecular FormulaC25H21Cl3N2O3
Molecular Weight503.81 g/mol
Exact Mass502.06
IUPAC NameN-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
SMILESCCc1ccc(-c2nc3cc(NC(=O)COc4c(Cl)c(C)c(Cl)c(C)c4Cl)ccc3o2)cc1
InChIInChI=1S/C25H21Cl3N2O3/c1-4-15-5-7-16(8-6-15)25-30-18-11-17(9-10-19(18)33-25)29-20(31)12-32-24-22(27)13(2)21(26)14(3)23(24)28/h5-11H,4,12H2,1-3H3,(H,29,31)
InChIKeyYVLJIXJVFPRIPH-UHFFFAOYSA-N
XLogP7.65
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.81
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17117124
N-(2-phenyl-1,3-benzoxazol-5-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17117072
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-ethylphenoxy)acetamide
CID 46231324
2-(4-ethylphenoxy)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 1323526
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 21211482
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318840
N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318807
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide
CID 1422010
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17116907
N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-ethylphenoxy)acetamide
CID 1323035
2-(4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 3382026
N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318765

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The IUPAC name of N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (CID 17117086) is N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The canonical SMILES for N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is CCc1ccc(-c2nc3cc(NC(=O)COc4c(Cl)c(C)c(Cl)c(C)c4Cl)ccc3o2)cc1.
What is the InChIKey of N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The InChIKey is YVLJIXJVFPRIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl3N2O3/c1-4-15-5-7-16(8-6-15)25-30-18-11-17(9-10-19(18)33-25)29-20(31)12-32-24-22(27)13(2)21(26)14(3)23(24)28/h5-11H,4,12H2,1-3H3,(H,29,31).
What are the key properties of N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide has a molecular weight of 503.81 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 17117086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).