tert-butyl (2S)-3-(2,4-dichlorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate

C25H25Cl2NO2 — CID 11059273

IUPACtert-butyl (2S)-3-(2,4-dichlorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
SMILESCC(C)(C)OC(=O)[C@](C)(Cc1ccc(Cl)cc1Cl)/N=C/c1ccc2ccccc2c1
InChIInChI=1S/C25H25Cl2NO2/c1-24(2,3)30-23(29)25(4,15-20-11-12-21(26)14-22(20)27)28-16-17-9-10-18-7-5-6-8-19(18)13-17/h5-14,16H,15H2,1-4H3/b28-16+/t25-/m0/s1
InChIKeyZMYHGHDQYPKCKT-SXFMOBQTSA-N
MW442.39 g/mol
LogP6.91
Rot. Bonds5

About tert-butyl (2S)-3-(2,4-dichlorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate

tert-butyl (2S)-3-(2,4-dichlorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate (PubChem CID 11059273) has the molecular formula C25H25Cl2NO2 and a molecular weight of 442.39 g/mol. Its IUPAC name is tert-butyl (2S)-3-(2,4-dichlorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(2,4-dichlorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
PubChem CID11059273
Molecular FormulaC25H25Cl2NO2
Molecular Weight442.39 g/mol
Exact Mass441.13
IUPAC Nametert-butyl (2S)-3-(2,4-dichlorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
SMILESCC(C)(C)OC(=O)[C@](C)(Cc1ccc(Cl)cc1Cl)/N=C/c1ccc2ccccc2c1
InChIInChI=1S/C25H25Cl2NO2/c1-24(2,3)30-23(29)25(4,15-20-11-12-21(26)14-22(20)27)28-16-17-9-10-18-7-5-6-8-19(18)13-17/h5-14,16H,15H2,1-4H3/b28-16+/t25-/m0/s1
InChIKeyZMYHGHDQYPKCKT-SXFMOBQTSA-N
XLogP6.91
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(2,4-dichlorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-(2,4-dichlorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate (CID 11059273) is tert-butyl (2S)-3-(2,4-dichlorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(2,4-dichlorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-(2,4-dichlorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate is CC(C)(C)OC(=O)[C@](C)(Cc1ccc(Cl)cc1Cl)/N=C/c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl (2S)-3-(2,4-dichlorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate?
The InChIKey is ZMYHGHDQYPKCKT-SXFMOBQTSA-N. The full InChI is InChI=1S/C25H25Cl2NO2/c1-24(2,3)30-23(29)25(4,15-20-11-12-21(26)14-22(20)27)28-16-17-9-10-18-7-5-6-8-19(18)13-17/h5-14,16H,15H2,1-4H3/b28-16+/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(2,4-dichlorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate?
tert-butyl (2S)-3-(2,4-dichlorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate has a molecular weight of 442.39 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(2,4-dichlorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate is sourced from PubChem (CID 11059273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).