6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid

C24H27NO4 — CID 135526231

IUPAC6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid
SMILESO=C(O)CCCCC/N=C1\CCCC(=O)C1=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C24H27NO4/c26-21-13-7-12-20(25-15-5-1-2-14-23(28)29)24(21)22(27)16-18-10-6-9-17-8-3-4-11-19(17)18/h3-4,6,8-11,27H,1-2,5,7,12-16H2,(H,28,29)/b24-22?,25-20+
InChIKeyPESDMUXQUYNJET-YUAOOBQDSA-N
MW393.48 g/mol
LogP5.03
Rot. Bonds8

About 6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid

6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid (PubChem CID 135526231) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid
PubChem CID135526231
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid
SMILESO=C(O)CCCCC/N=C1\CCCC(=O)C1=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C24H27NO4/c26-21-13-7-12-20(25-15-5-1-2-14-23(28)29)24(21)22(27)16-18-10-6-9-17-8-3-4-11-19(17)18/h3-4,6,8-11,27H,1-2,5,7,12-16H2,(H,28,29)/b24-22?,25-20+
InChIKeyPESDMUXQUYNJET-YUAOOBQDSA-N
XLogP5.03
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-methyliminocyclohexan-1-one
CID 135608827
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-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one
CID 135608855
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one
CID 135526202
(2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135608795
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135608838
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135526210
2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid
CID 135910575
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
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid?
The IUPAC name of 6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid (CID 135526231) is 6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid is O=C(O)CCCCC/N=C1\CCCC(=O)C1=C(O)Cc1cccc2ccccc12.
What is the InChIKey of 6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid?
The InChIKey is PESDMUXQUYNJET-YUAOOBQDSA-N. The full InChI is InChI=1S/C24H27NO4/c26-21-13-7-12-20(25-15-5-1-2-14-23(28)29)24(21)22(27)16-18-10-6-9-17-8-3-4-11-19(17)18/h3-4,6,8-11,27H,1-2,5,7,12-16H2,(H,28,29)/b24-22?,25-20+.
What are the key properties of 6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid?
6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid has a molecular weight of 393.48 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid is sourced from PubChem (CID 135526231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).