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

C22H16Cl3N3O3 — CID 17117124

IUPACN-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
SMILESCc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c1Cl
InChIInChI=1S/C22H16Cl3N3O3/c1-11-18(23)12(2)20(25)21(19(11)24)30-10-17(29)27-14-3-4-16-15(9-14)28-22(31-16)13-5-7-26-8-6-13/h3-9H,10H2,1-2H3,(H,27,29)
InChIKeyCEGUNOAYKVPAQV-UHFFFAOYSA-N
MW476.75 g/mol
LogP6.48
Rot. Bonds5

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

N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (PubChem CID 17117124) has the molecular formula C22H16Cl3N3O3 and a molecular weight of 476.75 g/mol. Its IUPAC name is N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
PubChem CID17117124
Molecular FormulaC22H16Cl3N3O3
Molecular Weight476.75 g/mol
Exact Mass475.03
IUPAC NameN-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
SMILESCc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c1Cl
InChIInChI=1S/C22H16Cl3N3O3/c1-11-18(23)12(2)20(25)21(19(11)24)30-10-17(29)27-14-3-4-16-15(9-14)28-22(31-16)13-5-7-26-8-6-13/h3-9H,10H2,1-2H3,(H,27,29)
InChIKeyCEGUNOAYKVPAQV-UHFFFAOYSA-N
XLogP6.48
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.75
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-phenyl-1,3-benzoxazol-5-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17117072
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17117086
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
2-(2,4-dimethylphenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide
CID 1362324
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318649
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
2-(3,5-dimethylphenoxy)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 1335782
2-(2,4-dibromo-6-methylphenoxy)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 23824736
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 2980980
2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 17127644

Frequently Asked Questions

What is the IUPAC name of N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The IUPAC name of N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (CID 17117124) is N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.
What is the SMILES notation for N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The canonical SMILES for N-(2-pyridin-4-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(-c4ccncc4)nc3c2)c1Cl.
What is the InChIKey of N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The InChIKey is CEGUNOAYKVPAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3N3O3/c1-11-18(23)12(2)20(25)21(19(11)24)30-10-17(29)27-14-3-4-16-15(9-14)28-22(31-16)13-5-7-26-8-6-13/h3-9H,10H2,1-2H3,(H,27,29).
What are the key properties of N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide has a molecular weight of 476.75 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 17117124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).