(E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one

C26H28N2O4 — CID 137328311

IUPAC(E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/[C@@H](c1ccccc1)[C@@H](/N=C/C(C(C)=O)=C(/C)O)c1ccccc1)=C(\C)O
InChIInChI=1S/C26H28N2O4/c1-17(29)23(18(2)30)15-27-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)28-16-24(19(3)31)20(4)32/h5-16,25-26,29,31H,1-4H3/b23-17+,24-19+,27-15+,28-16+/t25-,26-/m0/s1
InChIKeyRJHKIDFWQKDJFY-HCYVLSGJSA-N
MW432.52 g/mol
LogP5.45
Rot. Bonds9

About (E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one

(E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one (PubChem CID 137328311) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one
PubChem CID137328311
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/[C@@H](c1ccccc1)[C@@H](/N=C/C(C(C)=O)=C(/C)O)c1ccccc1)=C(\C)O
InChIInChI=1S/C26H28N2O4/c1-17(29)23(18(2)30)15-27-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)28-16-24(19(3)31)20(4)32/h5-16,25-26,29,31H,1-4H3/b23-17+,24-19+,27-15+,28-16+/t25-,26-/m0/s1
InChIKeyRJHKIDFWQKDJFY-HCYVLSGJSA-N
XLogP5.45
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one with MolForge

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Related Compounds

cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one
CID 146157585
cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate
CID 158609760
(Z)-3-[[(1R,2R)-2-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 172885175
cobalt(3+);hexafluoroantimony(1-);(Z)-2-[[(1R,2R)-2-[[(2Z)-2-[oxido-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxo-1-(2,4,6-trimethylphenyl)but-1-en-1-olate
CID 16689758
[4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium
CID 136666146
(Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135482711
3-phenyliminobutan-2-one
CID 12823040
4-methyl-2-phenylpent-3-enoic acid
CID 10559580
5-methyl-3-phenylhex-4-en-2-one
CID 10559533
acetic acid;phenol
CID 70537927
2-[[2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
CID 18915759
acetic acid;cumene
CID 172767405

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of (E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one (CID 137328311) is (E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for (E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one is CC(=O)C(/C=N/[C@@H](c1ccccc1)[C@@H](/N=C/C(C(C)=O)=C(/C)O)c1ccccc1)=C(\C)O.
What is the InChIKey of (E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one?
The InChIKey is RJHKIDFWQKDJFY-HCYVLSGJSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-17(29)23(18(2)30)15-27-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)28-16-24(19(3)31)20(4)32/h5-16,25-26,29,31H,1-4H3/b23-17+,24-19+,27-15+,28-16+/t25-,26-/m0/s1.
What are the key properties of (E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one?
(E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one has a molecular weight of 432.52 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 137328311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).