2-(4-chlorophenoxy)-2-methyl-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one

C21H21ClN4O2 — CID 91624929

IUPAC2-(4-chlorophenoxy)-2-methyl-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C21H21ClN4O2/c1-21(2,28-18-10-8-16(22)9-11-18)20(27)25-12-17(13-25)26-14-19(23-24-26)15-6-4-3-5-7-15/h3-11,14,17H,12-13H2,1-2H3
InChIKeyCEHDVHCVFRKGJY-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.84
Rot. Bonds5

About 2-(4-chlorophenoxy)-2-methyl-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one

2-(4-chlorophenoxy)-2-methyl-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one (PubChem CID 91624929) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one
PubChem CID91624929
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-(4-chlorophenoxy)-2-methyl-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C21H21ClN4O2/c1-21(2,28-18-10-8-16(22)9-11-18)20(27)25-12-17(13-25)26-14-19(23-24-26)15-6-4-3-5-7-15/h3-11,14,17H,12-13H2,1-2H3
InChIKeyCEHDVHCVFRKGJY-UHFFFAOYSA-N
XLogP3.84
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one (CID 91624929) is 2-(4-chlorophenoxy)-2-methyl-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one is CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one?
The InChIKey is CEHDVHCVFRKGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-21(2,28-18-10-8-16(22)9-11-18)20(27)25-12-17(13-25)26-14-19(23-24-26)15-6-4-3-5-7-15/h3-11,14,17H,12-13H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one?
2-(4-chlorophenoxy)-2-methyl-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one has a molecular weight of 396.88 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 91624929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).