methyl 4-[(2S,3S)-1-(3-chlorophenyl)-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate

C24H20ClNO4 — CID 1336845

IUPACmethyl 4-[(2S,3S)-1-(3-chlorophenyl)-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2[C@H](Oc3ccccc3C)C(=O)N2c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H20ClNO4/c1-15-6-3-4-9-20(15)30-22-21(16-10-12-17(13-11-16)24(28)29-2)26(23(22)27)19-8-5-7-18(25)14-19/h3-14,21-22H,1-2H3/t21-,22-/m0/s1
InChIKeyCUHXISPXCZCHQW-VXKWHMMOSA-N
MW421.88 g/mol
LogP4.97
Rot. Bonds5

About methyl 4-[(2S,3S)-1-(3-chlorophenyl)-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate

methyl 4-[(2S,3S)-1-(3-chlorophenyl)-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate (PubChem CID 1336845) has the molecular formula C24H20ClNO4 and a molecular weight of 421.88 g/mol. Its IUPAC name is methyl 4-[(2S,3S)-1-(3-chlorophenyl)-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,3S)-1-(3-chlorophenyl)-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate
PubChem CID1336845
Molecular FormulaC24H20ClNO4
Molecular Weight421.88 g/mol
Exact Mass421.11
IUPAC Namemethyl 4-[(2S,3S)-1-(3-chlorophenyl)-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2[C@H](Oc3ccccc3C)C(=O)N2c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H20ClNO4/c1-15-6-3-4-9-20(15)30-22-21(16-10-12-17(13-11-16)24(28)29-2)26(23(22)27)19-8-5-7-18(25)14-19/h3-14,21-22H,1-2H3/t21-,22-/m0/s1
InChIKeyCUHXISPXCZCHQW-VXKWHMMOSA-N
XLogP4.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3S)-1-(3-chlorophenyl)-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S,3S)-1-(3-chlorophenyl)-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate (CID 1336845) is methyl 4-[(2S,3S)-1-(3-chlorophenyl)-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,3S)-1-(3-chlorophenyl)-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,3S)-1-(3-chlorophenyl)-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate is COC(=O)c1ccc([C@H]2[C@H](Oc3ccccc3C)C(=O)N2c2cccc(Cl)c2)cc1.
What is the InChIKey of methyl 4-[(2S,3S)-1-(3-chlorophenyl)-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate?
The InChIKey is CUHXISPXCZCHQW-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H20ClNO4/c1-15-6-3-4-9-20(15)30-22-21(16-10-12-17(13-11-16)24(28)29-2)26(23(22)27)19-8-5-7-18(25)14-19/h3-14,21-22H,1-2H3/t21-,22-/m0/s1.
What are the key properties of methyl 4-[(2S,3S)-1-(3-chlorophenyl)-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate?
methyl 4-[(2S,3S)-1-(3-chlorophenyl)-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate has a molecular weight of 421.88 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,3S)-1-(3-chlorophenyl)-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate is sourced from PubChem (CID 1336845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).