ethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate

C26H24ClNO5 — CID 1046342

IUPACethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3C)[C@@H]2c2ccccc2OC)cc1
InChIInChI=1S/C26H24ClNO5/c1-4-32-26(30)17-9-12-19(13-10-17)28-23(20-7-5-6-8-22(20)31-3)24(25(28)29)33-21-14-11-18(27)15-16(21)2/h5-15,23-24H,4H2,1-3H3/t23-,24-/m0/s1
InChIKeyOBGZGQXZAIQABT-ZEQRLZLVSA-N
MW465.93 g/mol
LogP5.37
Rot. Bonds7

About ethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate

ethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate (PubChem CID 1046342) has the molecular formula C26H24ClNO5 and a molecular weight of 465.93 g/mol. Its IUPAC name is ethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate
PubChem CID1046342
Molecular FormulaC26H24ClNO5
Molecular Weight465.93 g/mol
Exact Mass465.13
IUPAC Nameethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3C)[C@@H]2c2ccccc2OC)cc1
InChIInChI=1S/C26H24ClNO5/c1-4-32-26(30)17-9-12-19(13-10-17)28-23(20-7-5-6-8-22(20)31-3)24(25(28)29)33-21-14-11-18(27)15-16(21)2/h5-15,23-24H,4H2,1-3H3/t23-,24-/m0/s1
InChIKeyOBGZGQXZAIQABT-ZEQRLZLVSA-N
XLogP5.37
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.93
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[(2R,3R)-3-(4-methoxyphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate
CID 1314163
methyl 4-[(2S,3S)-1-(3-chlorophenyl)-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate
CID 1336845
[(2R,3S)-2-(2-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl] acetate
CID 10903010
ethyl 4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697519
ethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685160
ethyl 4-[2-(4-aminooxy-2-methoxyphenyl)-3-benzoyl-4,5-dioxopyrrolidin-1-yl]benzoate
CID 123653337
(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one
CID 1046176
ethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate
CID 42628300
ethyl 4-[(8S)-4-[2-(4-chloroanilino)-2-oxoethyl]-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 16635003
ethyl 4-[(3Z)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697579
ethyl 4-[(2R,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 5437202
methyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate
CID 1336445

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate (CID 1046342) is ethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3C)[C@@H]2c2ccccc2OC)cc1.
What is the InChIKey of ethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate?
The InChIKey is OBGZGQXZAIQABT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H24ClNO5/c1-4-32-26(30)17-9-12-19(13-10-17)28-23(20-7-5-6-8-22(20)31-3)24(25(28)29)33-21-14-11-18(27)15-16(21)2/h5-15,23-24H,4H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of ethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate?
ethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate has a molecular weight of 465.93 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S,3S)-3-(4-chloro-2-methylphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate is sourced from PubChem (CID 1046342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).