(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

C42H44N2O4 — CID 135608858

IUPAC(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
SMILESO=C1CCCC(=N\CCCCCC/N=C2\CCCC(=O)\C2=C(\O)Cc2cccc3ccccc23)/C1=C(/O)Cc1cccc2ccccc12
InChIInChI=1S/C42H44N2O4/c45-37-23-11-21-35(41(37)39(47)27-31-17-9-15-29-13-3-5-19-33(29)31)43-25-7-1-2-8-26-44-36-22-12-24-38(46)42(36)40(48)28-32-18-10-16-30-14-4-6-20-34(30)32/h3-6,9-10,13-20,47-48H,1-2,7-8,11-12,21-28H2/b41-39-,42-40+,43-35+,44-36+
InChIKeyJIMUVOGXTOGDMA-XUAIRILGSA-N
MW640.82 g/mol
LogP9.35
Rot. Bonds11

About (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

(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 (PubChem CID 135608858) has the molecular formula C42H44N2O4 and a molecular weight of 640.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135608858
Molecular FormulaC42H44N2O4
Molecular Weight640.82 g/mol
Exact Mass640.33
IUPAC Name(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
SMILESO=C1CCCC(=N\CCCCCC/N=C2\CCCC(=O)\C2=C(\O)Cc2cccc3ccccc23)/C1=C(/O)Cc1cccc2ccccc12
InChIInChI=1S/C42H44N2O4/c45-37-23-11-21-35(41(37)39(47)27-31-17-9-15-29-13-3-5-19-33(29)31)43-25-7-1-2-8-26-44-36-22-12-24-38(46)42(36)40(48)28-32-18-10-16-30-14-4-6-20-34(30)32/h3-6,9-10,13-20,47-48H,1-2,7-8,11-12,21-28H2/b41-39-,42-40+,43-35+,44-36+
InChIKeyJIMUVOGXTOGDMA-XUAIRILGSA-N
XLogP9.35
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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
(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
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
2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid
CID 135910575
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CCCC(=N\CCCCCC/N=C2\CCCC(=O)\C2=C(\O)Cc2cccc3ccccc23)/C1=C(/O)Cc1cccc2ccccc12.
What is the InChIKey of (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?
The InChIKey is JIMUVOGXTOGDMA-XUAIRILGSA-N. The full InChI is InChI=1S/C42H44N2O4/c45-37-23-11-21-35(41(37)39(47)27-31-17-9-15-29-13-3-5-19-33(29)31)43-25-7-1-2-8-26-44-36-22-12-24-38(46)42(36)40(48)28-32-18-10-16-30-14-4-6-20-34(30)32/h3-6,9-10,13-20,47-48H,1-2,7-8,11-12,21-28H2/b41-39-,42-40+,43-35+,44-36+.
What are the key properties of (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?
(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 has a molecular weight of 640.82 g/mol, XLogP of 9.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135608858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).