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

C26H23FN2O2 — CID 134938870

IUPACmethyl (2S,3R)-2-(benzhydrylideneamino)-3-(3-fluorophenyl)-3-(prop-2-enylideneamino)propanoate
SMILESC=C/C=N/[C@H](c1cccc(F)c1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C26H23FN2O2/c1-3-17-28-24(21-15-10-16-22(27)18-21)25(26(30)31-2)29-23(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h3-18,24-25H,1H2,2H3/b28-17+/t24-,25+/m1/s1
InChIKeyWYJDIUMBXUECGA-KOKHMRAOSA-N
MW414.48 g/mol
LogP5.20
Rot. Bonds8

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

methyl (2S,3R)-2-(benzhydrylideneamino)-3-(3-fluorophenyl)-3-(prop-2-enylideneamino)propanoate (PubChem CID 134938870) has the molecular formula C26H23FN2O2 and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl (2S,3R)-2-(benzhydrylideneamino)-3-(3-fluorophenyl)-3-(prop-2-enylideneamino)propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(benzhydrylideneamino)-3-(3-fluorophenyl)-3-(prop-2-enylideneamino)propanoate
PubChem CID134938870
Molecular FormulaC26H23FN2O2
Molecular Weight414.48 g/mol
Exact Mass414.17
IUPAC Namemethyl (2S,3R)-2-(benzhydrylideneamino)-3-(3-fluorophenyl)-3-(prop-2-enylideneamino)propanoate
SMILESC=C/C=N/[C@H](c1cccc(F)c1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C26H23FN2O2/c1-3-17-28-24(21-15-10-16-22(27)18-21)25(26(30)31-2)29-23(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h3-18,24-25H,1H2,2H3/b28-17+/t24-,25+/m1/s1
InChIKeyWYJDIUMBXUECGA-KOKHMRAOSA-N
XLogP5.20
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 72791760
Methyl 2-phenyl-2-[(phenylmethylene)amino]acetate
CID 3714052
Rac-methyl-n-(diphenylmethylene)phenylalaninate
CID 11142452
methyl N-benzhydrylidenephenylglycinate
CID 11151629
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 11304230
Ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 101131683
Methyl (s)-2-[(2-fluoro-2,2-diphenylethylidene)-amino]-3-phenylpropanoate
CID 129750126
methyl (2S,3R)-2-(benzhydrylideneamino)-3-(2-fluorophenyl)-3-(prop-2-enylideneamino)propanoate
CID 134938871
ethyl (2S)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417433
ethyl (2S)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-5-(3-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417434
ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417439
ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(3-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417440

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(benzhydrylideneamino)-3-(3-fluorophenyl)-3-(prop-2-enylideneamino)propanoate?
The IUPAC name of methyl (2S,3R)-2-(benzhydrylideneamino)-3-(3-fluorophenyl)-3-(prop-2-enylideneamino)propanoate (CID 134938870) is methyl (2S,3R)-2-(benzhydrylideneamino)-3-(3-fluorophenyl)-3-(prop-2-enylideneamino)propanoate.
What is the SMILES notation for methyl (2S,3R)-2-(benzhydrylideneamino)-3-(3-fluorophenyl)-3-(prop-2-enylideneamino)propanoate?
The canonical SMILES for methyl (2S,3R)-2-(benzhydrylideneamino)-3-(3-fluorophenyl)-3-(prop-2-enylideneamino)propanoate is C=C/C=N/[C@H](c1cccc(F)c1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2-(benzhydrylideneamino)-3-(3-fluorophenyl)-3-(prop-2-enylideneamino)propanoate?
The InChIKey is WYJDIUMBXUECGA-KOKHMRAOSA-N. The full InChI is InChI=1S/C26H23FN2O2/c1-3-17-28-24(21-15-10-16-22(27)18-21)25(26(30)31-2)29-23(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h3-18,24-25H,1H2,2H3/b28-17+/t24-,25+/m1/s1.
What are the key properties of methyl (2S,3R)-2-(benzhydrylideneamino)-3-(3-fluorophenyl)-3-(prop-2-enylideneamino)propanoate?
methyl (2S,3R)-2-(benzhydrylideneamino)-3-(3-fluorophenyl)-3-(prop-2-enylideneamino)propanoate has a molecular weight of 414.48 g/mol, XLogP of 5.20, 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-(3-fluorophenyl)-3-(prop-2-enylideneamino)propanoate is sourced from PubChem (CID 134938870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).