[4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium

C18H17INO2+ — CID 136666146

IUPAC[4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium
SMILESCC(=O)C(/C=N/c1ccc([I+]c2ccccc2)cc1)=C(/C)O
InChIInChI=1S/C18H16INO2/c1-13(21)18(14(2)22)12-20-17-10-8-16(9-11-17)19-15-6-4-3-5-7-15/h3-12H,1-2H3/p+1
InChIKeyYEVAOCXJSWTGJQ-UHFFFAOYSA-O
MW406.24 g/mol
LogP0.94
Rot. Bonds5

About [4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium

[4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium (PubChem CID 136666146) has the molecular formula C18H17INO2+ and a molecular weight of 406.24 g/mol. Its IUPAC name is [4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium.

Molecular Properties

Compound Name[4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium
PubChem CID136666146
Molecular FormulaC18H17INO2+
Molecular Weight406.24 g/mol
Exact Mass406.03
IUPAC Name[4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium
SMILESCC(=O)C(/C=N/c1ccc([I+]c2ccccc2)cc1)=C(/C)O
InChIInChI=1S/C18H16INO2/c1-13(21)18(14(2)22)12-20-17-10-8-16(9-11-17)19-15-6-4-3-5-7-15/h3-12H,1-2H3/p+1
InChIKeyYEVAOCXJSWTGJQ-UHFFFAOYSA-O
XLogP0.94
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135482711
(E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one
CID 137203178
(Z)-3-hydroxy-N-phenyl-2-(phenyliminomethyl)but-2-enamide
CID 135427204
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
dimethyl 4-[3-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 135415148
(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
3-phenyliminobutan-2-one
CID 12823040
methyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 135500470
(E)-3-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-hydroxypent-3-en-2-one
CID 137346117
(E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135737510
methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate
CID 177470894
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679

Frequently Asked Questions

What is the IUPAC name of [4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium?
The IUPAC name of [4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium (CID 136666146) is [4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium.
What is the SMILES notation for [4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium?
The canonical SMILES for [4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium is CC(=O)C(/C=N/c1ccc([I+]c2ccccc2)cc1)=C(/C)O.
What is the InChIKey of [4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium?
The InChIKey is YEVAOCXJSWTGJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16INO2/c1-13(21)18(14(2)22)12-20-17-10-8-16(9-11-17)19-15-6-4-3-5-7-15/h3-12H,1-2H3/p+1.
What are the key properties of [4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium?
[4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium has a molecular weight of 406.24 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]phenyl]-phenyliodanium is sourced from PubChem (CID 136666146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).