2-(1-hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one

C40H52N2O4 — CID 135460180

IUPAC2-(1-hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one
SMILESCCCCC(O)=C1C(=O)CC(c2ccccc2)C/C1=N\CCCCCC/N=C1\CC(c2ccccc2)CC(=O)C1=C(O)CCCC
InChIInChI=1S/C40H52N2O4/c1-3-5-21-35(43)39-33(25-31(27-37(39)45)29-17-11-9-12-18-29)41-23-15-7-8-16-24-42-34-26-32(30-19-13-10-14-20-30)28-38(46)40(34)36(44)22-6-4-2/h9-14,17-20,31-32,43-44H,3-8,15-16,21-28H2,1-2H3/b39-35?,40-36?,41-33+,42-34+
InChIKeyULUORSDETOCMRW-DZZFEJMPSA-N
MW624.87 g/mol
LogP9.73
Rot. Bonds15

About 2-(1-hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one

2-(1-hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one (PubChem CID 135460180) has the molecular formula C40H52N2O4 and a molecular weight of 624.87 g/mol. Its IUPAC name is 2-(1-hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one
PubChem CID135460180
Molecular FormulaC40H52N2O4
Molecular Weight624.87 g/mol
Exact Mass624.39
IUPAC Name2-(1-hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one
SMILESCCCCC(O)=C1C(=O)CC(c2ccccc2)C/C1=N\CCCCCC/N=C1\CC(c2ccccc2)CC(=O)C1=C(O)CCCC
InChIInChI=1S/C40H52N2O4/c1-3-5-21-35(43)39-33(25-31(27-37(39)45)29-17-11-9-12-18-29)41-23-15-7-8-16-24-42-34-26-32(30-19-13-10-14-20-30)28-38(46)40(34)36(44)22-6-4-2/h9-14,17-20,31-32,43-44H,3-8,15-16,21-28H2,1-2H3/b39-35?,40-36?,41-33+,42-34+
InChIKeyULUORSDETOCMRW-DZZFEJMPSA-N
XLogP9.73
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 59.73
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'}

Analyze 2-(1-hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one with MolForge

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Related Compounds

2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135457771
2-[1-(Methylamino)propylidene]-5-phenylcyclohexane-1,3-dione
CID 135481529
3-hydroxy-5-phenyl-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
CID 135537366
1-[2-Hydroxy-4-phenyl-6-(2-phenylethylimino)cyclohexen-1-yl]ethanone
CID 135439844
(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135447560
(2E)-2-(1-hydroxypropylidene)-5-phenyl-3-propan-2-yliminocyclohexan-1-one
CID 135516246
Cambridge id 5219975
CID 135481259
2-Butyryl-3-(methylamino)-5-phenyl-2-cyclohexen-1-one
CID 135490292
(2Z)-3-benzylimino-2-(1-hydroxybutylidene)-5-phenylcyclohexan-1-one
CID 135892294
2-(1-Hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135416798
2-(1-Hydroxybutylidene)-3-methylimino-5-phenylcyclohexan-1-one
CID 135440932
2-(1-Hydroxypropylidene)-5-phenyl-3-propan-2-yliminocyclohexan-1-one
CID 135529277

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one?
The IUPAC name of 2-(1-hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one (CID 135460180) is 2-(1-hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one is CCCCC(O)=C1C(=O)CC(c2ccccc2)C/C1=N\CCCCCC/N=C1\CC(c2ccccc2)CC(=O)C1=C(O)CCCC.
What is the InChIKey of 2-(1-hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one?
The InChIKey is ULUORSDETOCMRW-DZZFEJMPSA-N. The full InChI is InChI=1S/C40H52N2O4/c1-3-5-21-35(43)39-33(25-31(27-37(39)45)29-17-11-9-12-18-29)41-23-15-7-8-16-24-42-34-26-32(30-19-13-10-14-20-30)28-38(46)40(34)36(44)22-6-4-2/h9-14,17-20,31-32,43-44H,3-8,15-16,21-28H2,1-2H3/b39-35?,40-36?,41-33+,42-34+.
What are the key properties of 2-(1-hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one?
2-(1-hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one has a molecular weight of 624.87 g/mol, XLogP of 9.73, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one is sourced from PubChem (CID 135460180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).