methyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate

C23H18ClNO4 — CID 1336445

IUPACmethyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H18ClNO4/c1-28-23(27)16-12-10-15(11-13-16)20-21(29-19-8-3-2-4-9-19)22(26)25(20)18-7-5-6-17(24)14-18/h2-14,20-21H,1H3/t20-,21+/m1/s1
InChIKeyACCYYIILDZWEFN-RTWAWAEBSA-N
MW407.85 g/mol
LogP4.66
Rot. Bonds5

About methyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate

methyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate (PubChem CID 1336445) has the molecular formula C23H18ClNO4 and a molecular weight of 407.85 g/mol. Its IUPAC name is methyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate
PubChem CID1336445
Molecular FormulaC23H18ClNO4
Molecular Weight407.85 g/mol
Exact Mass407.09
IUPAC Namemethyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H18ClNO4/c1-28-23(27)16-12-10-15(11-13-16)20-21(29-19-8-3-2-4-9-19)22(26)25(20)18-7-5-6-17(24)14-18/h2-14,20-21H,1H3/t20-,21+/m1/s1
InChIKeyACCYYIILDZWEFN-RTWAWAEBSA-N
XLogP4.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate (CID 1336445) is methyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cccc(Cl)c2)cc1.
What is the InChIKey of methyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate?
The InChIKey is ACCYYIILDZWEFN-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H18ClNO4/c1-28-23(27)16-12-10-15(11-13-16)20-21(29-19-8-3-2-4-9-19)22(26)25(20)18-7-5-6-17(24)14-18/h2-14,20-21H,1H3/t20-,21+/m1/s1.
What are the key properties of methyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate?
methyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate has a molecular weight of 407.85 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate is sourced from PubChem (CID 1336445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).