[(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

C25H26ClNO4 — CID 169451341

IUPAC[(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)O[C@H](CON)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClNO4/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)31-23(16-29-27)19-7-6-10-22(15-19)30-21-8-4-3-5-9-21/h3-15,17,23-24H,16,27H2,1-2H3/t23-,24+/m1/s1
InChIKeyYGCODIRSOKODNQ-RPWUZVMVSA-N
MW439.94 g/mol
LogP6.05
Rot. Bonds9

About [(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

[(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 169451341) has the molecular formula C25H26ClNO4 and a molecular weight of 439.94 g/mol. Its IUPAC name is [(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID169451341
Molecular FormulaC25H26ClNO4
Molecular Weight439.94 g/mol
Exact Mass439.16
IUPAC Name[(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)O[C@H](CON)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClNO4/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)31-23(16-29-27)19-7-6-10-22(15-19)30-21-8-4-3-5-9-21/h3-15,17,23-24H,16,27H2,1-2H3/t23-,24+/m1/s1
InChIKeyYGCODIRSOKODNQ-RPWUZVMVSA-N
XLogP6.05
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.94
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 54320640
1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 54172773
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
[phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 18697533
1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate
CID 54051365
[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 54135316
1-(4-chlorophenyl)ethyl 3-phenoxybenzoate
CID 71466952
[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 54275261
2-chloro-2-(3-phenoxyphenyl)acetamide
CID 55047576
1,3-dihydroxypropan-2-yl 2-(3-phenoxyphenyl)propanoate
CID 129318698
[cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 90394362
N-ethoxy-2-(3-phenoxyphenyl)propanamide
CID 46190731

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CID 169451341) is [(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is CC(C)[C@H](C(=O)O[C@H](CON)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of [(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is YGCODIRSOKODNQ-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H26ClNO4/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)31-23(16-29-27)19-7-6-10-22(15-19)30-21-8-4-3-5-9-21/h3-15,17,23-24H,16,27H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of [(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
[(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 439.94 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 169451341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).