(3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one

C26H25ClN2O4 — CID 92661024

IUPAC(3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one
SMILESCCOc1ccc(/N=C/[C@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2c2ccc(OCC)cc2)cc1
InChIInChI=1S/C26H25ClN2O4/c1-3-31-21-13-7-19(8-14-21)28-17-24-25(33-23-11-5-18(27)6-12-23)26(30)29(24)20-9-15-22(16-10-20)32-4-2/h5-17,24-25H,3-4H2,1-2H3/b28-17+/t24-,25+/m0/s1
InChIKeyVCPREKLMIRNCAD-CGVHKBLPSA-N
MW464.95 g/mol
LogP5.70
Rot. Bonds9

About (3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one

(3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one (PubChem CID 92661024) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is (3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one
PubChem CID92661024
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Name(3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one
SMILESCCOc1ccc(/N=C/[C@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2c2ccc(OCC)cc2)cc1
InChIInChI=1S/C26H25ClN2O4/c1-3-31-21-13-7-19(8-14-21)28-17-24-25(33-23-11-5-18(27)6-12-23)26(30)29(24)20-9-15-22(16-10-20)32-4-2/h5-17,24-25H,3-4H2,1-2H3/b28-17+/t24-,25+/m0/s1
InChIKeyVCPREKLMIRNCAD-CGVHKBLPSA-N
XLogP5.70
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one with MolForge

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Related Compounds

4-(4-aminophenyl)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)azetidin-2-one
CID 71534361
(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15866249
(3S,4R)-3-amino-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)azetidin-2-one
CID 124504213
(3S,4S)-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-3-methylazetidin-2-one
CID 15675140
5-chloro-3-[(4-ethoxyphenyl)iminomethyl]-1,3-dihydroindol-2-one
CID 90705422
3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one
CID 14735331
N'-(4-chlorophenyl)-N-(4-ethoxyphenyl)methanimidamide
CID 525798
(3R,4R)-3-amino-4-(2,4-dichlorophenyl)-1-(4-ethoxyphenyl)azetidin-2-one
CID 124504230
4-[(4-ethoxyphenyl)iminomethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 3796701
1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3563074
(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride
CID 15459112
(4E)-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108674976

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one?
The IUPAC name of (3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one (CID 92661024) is (3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one is CCOc1ccc(/N=C/[C@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2c2ccc(OCC)cc2)cc1.
What is the InChIKey of (3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one?
The InChIKey is VCPREKLMIRNCAD-CGVHKBLPSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-3-31-21-13-7-19(8-14-21)28-17-24-25(33-23-11-5-18(27)6-12-23)26(30)29(24)20-9-15-22(16-10-20)32-4-2/h5-17,24-25H,3-4H2,1-2H3/b28-17+/t24-,25+/m0/s1.
What are the key properties of (3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one?
(3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one has a molecular weight of 464.95 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one is sourced from PubChem (CID 92661024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).