ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate

C26H25NO2 — CID 25137573

IUPACethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate
SMILESC=C[C@H](c1ccccc1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C26H25NO2/c1-3-23(20-14-8-5-9-15-20)25(26(28)29-4-2)27-24(21-16-10-6-11-17-21)22-18-12-7-13-19-22/h3,5-19,23,25H,1,4H2,2H3/t23-,25+/m1/s1
InChIKeyMSSDRWPBPSTXAR-NOZRDPDXSA-N
MW383.49 g/mol
LogP5.43
Rot. Bonds8

About ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate

ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate (PubChem CID 25137573) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate
PubChem CID25137573
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Nameethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate
SMILESC=C[C@H](c1ccccc1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C26H25NO2/c1-3-23(20-14-8-5-9-15-20)25(26(28)29-4-2)27-24(21-16-10-6-11-17-21)22-18-12-7-13-19-22/h3,5-19,23,25H,1,4H2,2H3/t23-,25+/m1/s1
InChIKeyMSSDRWPBPSTXAR-NOZRDPDXSA-N
XLogP5.43
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate
CID 73226409
ethyl (2S,3R)-2-methoxy-3-phenylpent-4-enoate
CID 14120230
1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate
CID 11465269
tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate
CID 101259391
ethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate
CID 155114411
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate
CID 125495060
diethyl 2-(2-phenylbut-3-enyl)propanedioate
CID 102386384
diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate
CID 132540270
ethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate
CID 101086394
ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate
CID 22507372

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate?
The IUPAC name of ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate (CID 25137573) is ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate.
What is the SMILES notation for ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate?
The canonical SMILES for ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate is C=C[C@H](c1ccccc1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate?
The InChIKey is MSSDRWPBPSTXAR-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H25NO2/c1-3-23(20-14-8-5-9-15-20)25(26(28)29-4-2)27-24(21-16-10-6-11-17-21)22-18-12-7-13-19-22/h3,5-19,23,25H,1,4H2,2H3/t23-,25+/m1/s1.
What are the key properties of ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate?
ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate has a molecular weight of 383.49 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate is sourced from PubChem (CID 25137573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).