2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid

C20H19NO4 — CID 135526266

IUPAC2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid
SMILESO=C(O)C/N=C(/Cc1cccc2ccccc12)C1=C(O)CCCC1=O
InChIInChI=1S/C20H19NO4/c22-17-9-4-10-18(23)20(17)16(21-12-19(24)25)11-14-7-3-6-13-5-1-2-8-15(13)14/h1-3,5-8,22H,4,9-12H2,(H,24,25)/b21-16-
InChIKeyVRAPLYPXSOOCTI-PGMHBOJBSA-N
MW337.38 g/mol
LogP3.47
Rot. Bonds5

About 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid

2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid (PubChem CID 135526266) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid
PubChem CID135526266
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid
SMILESO=C(O)C/N=C(/Cc1cccc2ccccc12)C1=C(O)CCCC1=O
InChIInChI=1S/C20H19NO4/c22-17-9-4-10-18(23)20(17)16(21-12-19(24)25)11-14-7-3-6-13-5-1-2-8-15(13)14/h1-3,5-8,22H,4,9-12H2,(H,24,25)/b21-16-
InChIKeyVRAPLYPXSOOCTI-PGMHBOJBSA-N
XLogP3.47
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one
CID 135526264
3-hydroxy-2-[N-[2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]propyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one
CID 135526253
2-[N-tert-butyl-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135526242
2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135526251
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-methyliminocyclohexan-1-one
CID 135608827
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid
CID 135526231
potassium;2-naphthalen-1-ylacetic acid;hydroxide
CID 174974988
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
(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-propan-2-yliminocyclohexan-1-one
CID 135526202
acetic acid;2-naphthalen-1-ylacetic acid
CID 67744523

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid?
The IUPAC name of 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid (CID 135526266) is 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid.
What is the SMILES notation for 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid?
The canonical SMILES for 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid is O=C(O)C/N=C(/Cc1cccc2ccccc12)C1=C(O)CCCC1=O.
What is the InChIKey of 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid?
The InChIKey is VRAPLYPXSOOCTI-PGMHBOJBSA-N. The full InChI is InChI=1S/C20H19NO4/c22-17-9-4-10-18(23)20(17)16(21-12-19(24)25)11-14-7-3-6-13-5-1-2-8-15(13)14/h1-3,5-8,22H,4,9-12H2,(H,24,25)/b21-16-.
What are the key properties of 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid?
2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid has a molecular weight of 337.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid is sourced from PubChem (CID 135526266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).