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

C24H18Cl4N2O3 — CID 17318649

IUPACN-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
SMILESCc1ccc2nc(-c3cc(NC(=O)COc4c(Cl)c(C)c(Cl)c(C)c4Cl)ccc3Cl)oc2c1
InChIInChI=1S/C24H18Cl4N2O3/c1-11-4-7-17-18(8-11)33-24(30-17)15-9-14(5-6-16(15)25)29-19(31)10-32-23-21(27)12(2)20(26)13(3)22(23)28/h4-9H,10H2,1-3H3,(H,29,31)
InChIKeyADAALBKOMDGAJE-UHFFFAOYSA-N
MW524.23 g/mol
LogP8.05
Rot. Bonds5

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

N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (PubChem CID 17318649) has the molecular formula C24H18Cl4N2O3 and a molecular weight of 524.23 g/mol. Its IUPAC name is N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
PubChem CID17318649
Molecular FormulaC24H18Cl4N2O3
Molecular Weight524.23 g/mol
Exact Mass522.01
IUPAC NameN-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
SMILESCc1ccc2nc(-c3cc(NC(=O)COc4c(Cl)c(C)c(Cl)c(C)c4Cl)ccc3Cl)oc2c1
InChIInChI=1S/C24H18Cl4N2O3/c1-11-4-7-17-18(8-11)33-24(30-17)15-9-14(5-6-16(15)25)29-19(31)10-32-23-21(27)12(2)20(26)13(3)22(23)28/h4-9H,10H2,1-3H3,(H,29,31)
InChIKeyADAALBKOMDGAJE-UHFFFAOYSA-N
XLogP8.05
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.23
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide
CID 2278554
2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 22782315
N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318807
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318840
N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 23741815
2-(4-tert-butylphenoxy)-N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 2721135
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-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide
CID 17100328
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17117086
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 1048098
5-chloro-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 17110541

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The IUPAC name of N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (CID 17318649) is N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The canonical SMILES for N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is Cc1ccc2nc(-c3cc(NC(=O)COc4c(Cl)c(C)c(Cl)c(C)c4Cl)ccc3Cl)oc2c1.
What is the InChIKey of N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The InChIKey is ADAALBKOMDGAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl4N2O3/c1-11-4-7-17-18(8-11)33-24(30-17)15-9-14(5-6-16(15)25)29-19(31)10-32-23-21(27)12(2)20(26)13(3)22(23)28/h4-9H,10H2,1-3H3,(H,29,31).
What are the key properties of N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide has a molecular weight of 524.23 g/mol, XLogP of 8.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 17318649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).