tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate

C26H25ClFNO2 — CID 151931246

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(Cl)c(F)c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25ClFNO2/c1-26(2,3)31-25(30)23(17-18-14-15-21(27)22(28)16-18)29-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-16,23H,17H2,1-3H3/t23-/m0/s1
InChIKeySYVLUGOXVWQLBV-QHCPKHFHSA-N
MW437.94 g/mol
LogP6.27
Rot. Bonds6

About tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate

tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate (PubChem CID 151931246) has the molecular formula C26H25ClFNO2 and a molecular weight of 437.94 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate
PubChem CID151931246
Molecular FormulaC26H25ClFNO2
Molecular Weight437.94 g/mol
Exact Mass437.16
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(Cl)c(F)c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25ClFNO2/c1-26(2,3)31-25(30)23(17-18-14-15-21(27)22(28)16-18)29-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-16,23H,17H2,1-3H3/t23-/m0/s1
InChIKeySYVLUGOXVWQLBV-QHCPKHFHSA-N
XLogP6.27
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.94
LogP ≤ 56.27
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)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate (CID 151931246) is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(Cl)c(F)c1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate?
The InChIKey is SYVLUGOXVWQLBV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25ClFNO2/c1-26(2,3)31-25(30)23(17-18-14-15-21(27)22(28)16-18)29-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-16,23H,17H2,1-3H3/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate has a molecular weight of 437.94 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate is sourced from PubChem (CID 151931246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).