2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid

C26H23NO4 — CID 135910575

IUPAC2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid
SMILESO=C(O)C/N=C1\CC(c2ccccc2)CC(=O)\C1=C(\O)Cc1cccc2ccccc12
InChIInChI=1S/C26H23NO4/c28-23(14-19-11-6-10-18-9-4-5-12-21(18)19)26-22(27-16-25(30)31)13-20(15-24(26)29)17-7-2-1-3-8-17/h1-12,20,28H,13-16H2,(H,30,31)/b26-23+,27-22+
InChIKeyRUVDZGAQVRAYBO-FKOWUXHCSA-N
MW413.47 g/mol
LogP4.87
Rot. Bonds5

About 2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid

2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid (PubChem CID 135910575) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid
PubChem CID135910575
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid
SMILESO=C(O)C/N=C1\CC(c2ccccc2)CC(=O)\C1=C(\O)Cc1cccc2ccccc12
InChIInChI=1S/C26H23NO4/c28-23(14-19-11-6-10-18-9-4-5-12-21(18)19)26-22(27-16-25(30)31)13-20(15-24(26)29)17-7-2-1-3-8-17/h1-12,20,28H,13-16H2,(H,30,31)/b26-23+,27-22+
InChIKeyRUVDZGAQVRAYBO-FKOWUXHCSA-N
XLogP4.87
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.87
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

2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one
CID 135526308
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one
CID 135608889
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5-phenylcyclohexan-1-one
CID 135900679
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one
CID 135608875
2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid
CID 136749205
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-methyliminocyclohexan-1-one
CID 135608827
(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
CID 135823341
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexylimino]cyclohexan-1-one
CID 135608858
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexylimino]cyclohexan-1-one
CID 135526230
6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid
CID 135526231
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one
CID 135526202
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
CID 135608790

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid?
The IUPAC name of 2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid (CID 135910575) is 2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid.
What is the SMILES notation for 2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid?
The canonical SMILES for 2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid is O=C(O)C/N=C1\CC(c2ccccc2)CC(=O)\C1=C(\O)Cc1cccc2ccccc12.
What is the InChIKey of 2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid?
The InChIKey is RUVDZGAQVRAYBO-FKOWUXHCSA-N. The full InChI is InChI=1S/C26H23NO4/c28-23(14-19-11-6-10-18-9-4-5-12-21(18)19)26-22(27-16-25(30)31)13-20(15-24(26)29)17-7-2-1-3-8-17/h1-12,20,28H,13-16H2,(H,30,31)/b26-23+,27-22+.
What are the key properties of 2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid?
2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid has a molecular weight of 413.47 g/mol, XLogP of 4.87, 5 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-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid is sourced from PubChem (CID 135910575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).