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

C24H19Cl3N2O3 — CID 17116907

IUPACN-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
SMILESCc1c(Cl)c(C)c(Cl)c(OCC(=O)NCc2ccc(-c3nc4ccccc4o3)cc2)c1Cl
InChIInChI=1S/C24H19Cl3N2O3/c1-13-20(25)14(2)22(27)23(21(13)26)31-12-19(30)28-11-15-7-9-16(10-8-15)24-29-17-5-3-4-6-18(17)32-24/h3-10H,11-12H2,1-2H3,(H,28,30)
InChIKeyRSMIEFMYBBQMJB-UHFFFAOYSA-N
MW489.79 g/mol
LogP6.77
Rot. Bonds6

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

N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (PubChem CID 17116907) has the molecular formula C24H19Cl3N2O3 and a molecular weight of 489.79 g/mol. Its IUPAC name is N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
PubChem CID17116907
Molecular FormulaC24H19Cl3N2O3
Molecular Weight489.79 g/mol
Exact Mass488.05
IUPAC NameN-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
SMILESCc1c(Cl)c(C)c(Cl)c(OCC(=O)NCc2ccc(-c3nc4ccccc4o3)cc2)c1Cl
InChIInChI=1S/C24H19Cl3N2O3/c1-13-20(25)14(2)22(27)23(21(13)26)31-12-19(30)28-11-15-7-9-16(10-8-15)24-29-17-5-3-4-6-18(17)32-24/h3-10H,11-12H2,1-2H3,(H,28,30)
InChIKeyRSMIEFMYBBQMJB-UHFFFAOYSA-N
XLogP6.77
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.79
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide (CID 17116907) is N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The canonical SMILES for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is Cc1c(Cl)c(C)c(Cl)c(OCC(=O)NCc2ccc(-c3nc4ccccc4o3)cc2)c1Cl.
What is the InChIKey of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
The InChIKey is RSMIEFMYBBQMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl3N2O3/c1-13-20(25)14(2)22(27)23(21(13)26)31-12-19(30)28-11-15-7-9-16(10-8-15)24-29-17-5-3-4-6-18(17)32-24/h3-10H,11-12H2,1-2H3,(H,28,30).
What are the key properties of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide?
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide has a molecular weight of 489.79 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 17116907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).