methyl (2S,3R)-2-(benzhydrylideneamino)-3-phenyl-3-(prop-2-enylideneamino)propanoate

C26H24N2O2 — CID 134938869

IUPACmethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenyl-3-(prop-2-enylideneamino)propanoate
SMILESC=C/C=N/[C@H](c1ccccc1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C26H24N2O2/c1-3-19-27-24(22-17-11-6-12-18-22)25(26(29)30-2)28-23(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h3-19,24-25H,1H2,2H3/b27-19+/t24-,25+/m1/s1
InChIKeyQFIRUOIHFZFXPK-JZWURUHWSA-N
MW396.49 g/mol
LogP5.06
Rot. Bonds8

About methyl (2S,3R)-2-(benzhydrylideneamino)-3-phenyl-3-(prop-2-enylideneamino)propanoate

methyl (2S,3R)-2-(benzhydrylideneamino)-3-phenyl-3-(prop-2-enylideneamino)propanoate (PubChem CID 134938869) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl (2S,3R)-2-(benzhydrylideneamino)-3-phenyl-3-(prop-2-enylideneamino)propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenyl-3-(prop-2-enylideneamino)propanoate
PubChem CID134938869
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Namemethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenyl-3-(prop-2-enylideneamino)propanoate
SMILESC=C/C=N/[C@H](c1ccccc1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C26H24N2O2/c1-3-19-27-24(22-17-11-6-12-18-22)25(26(29)30-2)28-23(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h3-19,24-25H,1H2,2H3/b27-19+/t24-,25+/m1/s1
InChIKeyQFIRUOIHFZFXPK-JZWURUHWSA-N
XLogP5.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (2S,3R)-2-(benzhydrylideneamino)-3-phenyl-3-(prop-2-enylideneamino)propanoate?
The IUPAC name of methyl (2S,3R)-2-(benzhydrylideneamino)-3-phenyl-3-(prop-2-enylideneamino)propanoate (CID 134938869) is methyl (2S,3R)-2-(benzhydrylideneamino)-3-phenyl-3-(prop-2-enylideneamino)propanoate.
What is the SMILES notation for methyl (2S,3R)-2-(benzhydrylideneamino)-3-phenyl-3-(prop-2-enylideneamino)propanoate?
The canonical SMILES for methyl (2S,3R)-2-(benzhydrylideneamino)-3-phenyl-3-(prop-2-enylideneamino)propanoate is C=C/C=N/[C@H](c1ccccc1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2-(benzhydrylideneamino)-3-phenyl-3-(prop-2-enylideneamino)propanoate?
The InChIKey is QFIRUOIHFZFXPK-JZWURUHWSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-3-19-27-24(22-17-11-6-12-18-22)25(26(29)30-2)28-23(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h3-19,24-25H,1H2,2H3/b27-19+/t24-,25+/m1/s1.
What are the key properties of methyl (2S,3R)-2-(benzhydrylideneamino)-3-phenyl-3-(prop-2-enylideneamino)propanoate?
methyl (2S,3R)-2-(benzhydrylideneamino)-3-phenyl-3-(prop-2-enylideneamino)propanoate has a molecular weight of 396.49 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(benzhydrylideneamino)-3-phenyl-3-(prop-2-enylideneamino)propanoate is sourced from PubChem (CID 134938869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).