[azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate

C17H15Cl2NO2 — CID 78094426

IUPAC[azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate
SMILESO=C(OC(c1ccc(Cl)c(Cl)c1)C1CNC1)c1ccccc1
InChIInChI=1S/C17H15Cl2NO2/c18-14-7-6-12(8-15(14)19)16(13-9-20-10-13)22-17(21)11-4-2-1-3-5-11/h1-8,13,16,20H,9-10H2
InChIKeyXXXHDRXZALCTPU-UHFFFAOYSA-N
MW336.22 g/mol
LogP4.11
Rot. Bonds4

About [azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate

[azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate (PubChem CID 78094426) has the molecular formula C17H15Cl2NO2 and a molecular weight of 336.22 g/mol. Its IUPAC name is [azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate.

Molecular Properties

Compound Name[azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate
PubChem CID78094426
Molecular FormulaC17H15Cl2NO2
Molecular Weight336.22 g/mol
Exact Mass335.05
IUPAC Name[azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate
SMILESO=C(OC(c1ccc(Cl)c(Cl)c1)C1CNC1)c1ccccc1
InChIInChI=1S/C17H15Cl2NO2/c18-14-7-6-12(8-15(14)19)16(13-9-20-10-13)22-17(21)11-4-2-1-3-5-11/h1-8,13,16,20H,9-10H2
InChIKeyXXXHDRXZALCTPU-UHFFFAOYSA-N
XLogP4.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate?
The IUPAC name of [azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate (CID 78094426) is [azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate.
What is the SMILES notation for [azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate?
The canonical SMILES for [azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate is O=C(OC(c1ccc(Cl)c(Cl)c1)C1CNC1)c1ccccc1.
What is the InChIKey of [azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate?
The InChIKey is XXXHDRXZALCTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO2/c18-14-7-6-12(8-15(14)19)16(13-9-20-10-13)22-17(21)11-4-2-1-3-5-11/h1-8,13,16,20H,9-10H2.
What are the key properties of [azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate?
[azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate has a molecular weight of 336.22 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [azetidin-3-yl-(3,4-dichlorophenyl)methyl] benzoate is sourced from PubChem (CID 78094426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).