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

C54H52N2O4 — CID 135526308

IUPAC2-(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
SMILESO=C1CC(c2ccccc2)C/C(=N\CCCCCC/N=C2\CC(c3ccccc3)CC(=O)C2=C(O)Cc2cccc3ccccc23)C1=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C54H52N2O4/c57-49(33-41-25-15-23-39-21-9-11-27-45(39)41)53-47(31-43(35-51(53)59)37-17-5-3-6-18-37)55-29-13-1-2-14-30-56-48-32-44(38-19-7-4-8-20-38)36-52(60)54(48)50(58)34-42-26-16-24-40-22-10-12-28-46(40)42/h3-12,15-28,43-44,57-58H,1-2,13-14,29-36H2/b53-49?,54-50?,55-47+,56-48+
InChIKeyVEFZPUUBXRGISA-IREQFSKNSA-N
MW793.02 g/mol
LogP12.14
Rot. Bonds13

About 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

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 (PubChem CID 135526308) has the molecular formula C54H52N2O4 and a molecular weight of 793.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID135526308
Molecular FormulaC54H52N2O4
Molecular Weight793.02 g/mol
Exact Mass792.39
IUPAC Name2-(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
SMILESO=C1CC(c2ccccc2)C/C(=N\CCCCCC/N=C2\CC(c3ccccc3)CC(=O)C2=C(O)Cc2cccc3ccccc23)C1=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C54H52N2O4/c57-49(33-41-25-15-23-39-21-9-11-27-45(39)41)53-47(31-43(35-51(53)59)37-17-5-3-6-18-37)55-29-13-1-2-14-30-56-48-32-44(38-19-7-4-8-20-38)36-52(60)54(48)50(58)34-42-26-16-24-40-22-10-12-28-46(40)42/h3-12,15-28,43-44,57-58H,1-2,13-14,29-36H2/b53-49?,54-50?,55-47+,56-48+
InChIKeyVEFZPUUBXRGISA-IREQFSKNSA-N
XLogP12.14
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.02
LogP ≤ 512.14
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-[[(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)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one
CID 135608889
(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
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5-phenylcyclohexan-1-one
CID 135900679
6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid
CID 135526231
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one
CID 135608875
(2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135608795
(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
CID 135823341
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-methyliminocyclohexan-1-one
CID 135608827
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CC(c2ccccc2)C/C(=N\CCCCCC/N=C2\CC(c3ccccc3)CC(=O)C2=C(O)Cc2cccc3ccccc23)C1=C(O)Cc1cccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is VEFZPUUBXRGISA-IREQFSKNSA-N. The full InChI is InChI=1S/C54H52N2O4/c57-49(33-41-25-15-23-39-21-9-11-27-45(39)41)53-47(31-43(35-51(53)59)37-17-5-3-6-18-37)55-29-13-1-2-14-30-56-48-32-44(38-19-7-4-8-20-38)36-52(60)54(48)50(58)34-42-26-16-24-40-22-10-12-28-46(40)42/h3-12,15-28,43-44,57-58H,1-2,13-14,29-36H2/b53-49?,54-50?,55-47+,56-48+.
What are the key properties of 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?
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 has a molecular weight of 793.02 g/mol, XLogP of 12.14, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135526308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).