N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenoxy)acetamide

C21H14Cl2N2O3 — CID 1333885

IUPACN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C21H14Cl2N2O3/c22-14-3-8-17(9-4-14)27-12-20(26)24-16-6-1-13(2-7-16)21-25-18-11-15(23)5-10-19(18)28-21/h1-11H,12H2,(H,24,26)
InChIKeyDDKDHMKPGVKGLD-UHFFFAOYSA-N
MW413.26 g/mol
LogP5.82
Rot. Bonds5

About N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenoxy)acetamide

N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenoxy)acetamide (PubChem CID 1333885) has the molecular formula C21H14Cl2N2O3 and a molecular weight of 413.26 g/mol. Its IUPAC name is N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenoxy)acetamide
PubChem CID1333885
Molecular FormulaC21H14Cl2N2O3
Molecular Weight413.26 g/mol
Exact Mass412.04
IUPAC NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C21H14Cl2N2O3/c22-14-3-8-17(9-4-14)27-12-20(26)24-16-6-1-13(2-7-16)21-25-18-11-15(23)5-10-19(18)28-21/h1-11H,12H2,(H,24,26)
InChIKeyDDKDHMKPGVKGLD-UHFFFAOYSA-N
XLogP5.82
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.26
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenoxy)acetamide (CID 1333885) is N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenoxy)acetamide?
The InChIKey is DDKDHMKPGVKGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O3/c22-14-3-8-17(9-4-14)27-12-20(26)24-16-6-1-13(2-7-16)21-25-18-11-15(23)5-10-19(18)28-21/h1-11H,12H2,(H,24,26).
What are the key properties of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenoxy)acetamide?
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 413.26 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 1333885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).