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

C22H17ClN2O4 — CID 3938274

IUPACN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1
InChIInChI=1S/C22H17ClN2O4/c1-27-17-7-9-18(10-8-17)28-13-21(26)24-16-5-2-14(3-6-16)22-25-19-12-15(23)4-11-20(19)29-22/h2-12H,13H2,1H3,(H,24,26)
InChIKeyDZLQHKLQMMREAG-UHFFFAOYSA-N
MW408.84 g/mol
LogP5.17
Rot. Bonds6

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

N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxyphenoxy)acetamide (PubChem CID 3938274) has the molecular formula C22H17ClN2O4 and a molecular weight of 408.84 g/mol. Its IUPAC name is N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxyphenoxy)acetamide
PubChem CID3938274
Molecular FormulaC22H17ClN2O4
Molecular Weight408.84 g/mol
Exact Mass408.09
IUPAC NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1
InChIInChI=1S/C22H17ClN2O4/c1-27-17-7-9-18(10-8-17)28-13-21(26)24-16-5-2-14(3-6-16)22-25-19-12-15(23)4-11-20(19)29-22/h2-12H,13H2,1H3,(H,24,26)
InChIKeyDZLQHKLQMMREAG-UHFFFAOYSA-N
XLogP5.17
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.84
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methoxyphenoxy)acetamide?
The IUPAC name of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxyphenoxy)acetamide (CID 3938274) is N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxyphenoxy)acetamide?
The canonical SMILES for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxyphenoxy)acetamide is COc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1.
What is the InChIKey of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxyphenoxy)acetamide?
The InChIKey is DZLQHKLQMMREAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4/c1-27-17-7-9-18(10-8-17)28-13-21(26)24-16-5-2-14(3-6-16)22-25-19-12-15(23)4-11-20(19)29-22/h2-12H,13H2,1H3,(H,24,26).
What are the key properties of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxyphenoxy)acetamide?
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxyphenoxy)acetamide has a molecular weight of 408.84 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxyphenoxy)acetamide is sourced from PubChem (CID 3938274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).