2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid

C19H23NO4 — CID 135608787

IUPAC2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
SMILESCC(/N=C1\CC(C)(C)CC(=O)\C1=C(\O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H23NO4/c1-12(18(23)24)20-14-10-19(2,3)11-16(22)17(14)15(21)9-13-7-5-4-6-8-13/h4-8,12,21H,9-11H2,1-3H3,(H,23,24)/b17-15+,20-14+
InChIKeyAMGHOWVBEJYVPJ-NWZHYCCTSA-N
MW329.40 g/mol
LogP3.34
Rot. Bonds4

About 2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid

2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid (PubChem CID 135608787) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
PubChem CID135608787
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
SMILESCC(/N=C1\CC(C)(C)CC(=O)\C1=C(\O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H23NO4/c1-12(18(23)24)20-14-10-19(2,3)11-16(22)17(14)15(21)9-13-7-5-4-6-8-13/h4-8,12,21H,9-11H2,1-3H3,(H,23,24)/b17-15+,20-14+
InChIKeyAMGHOWVBEJYVPJ-NWZHYCCTSA-N
XLogP3.34
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(2E)-3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135531529
3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135416999
(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135666289
(2Z)-3-(4-aminophenyl)imino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 137265587
(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135759638
3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526135
3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
CID 135466684
(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one
CID 135472566
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
CID 135608790
(2E)-3-benzylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
CID 135441625
2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
CID 137186986
2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 170984767

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid?
The IUPAC name of 2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid (CID 135608787) is 2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid.
What is the SMILES notation for 2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid?
The canonical SMILES for 2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid is CC(/N=C1\CC(C)(C)CC(=O)\C1=C(\O)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid?
The InChIKey is AMGHOWVBEJYVPJ-NWZHYCCTSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12(18(23)24)20-14-10-19(2,3)11-16(22)17(14)15(21)9-13-7-5-4-6-8-13/h4-8,12,21H,9-11H2,1-3H3,(H,23,24)/b17-15+,20-14+.
What are the key properties of 2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid?
2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid is sourced from PubChem (CID 135608787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).