2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one

C43H46N2O4 — CID 135526155

IUPAC2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one
SMILESCC(C/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1cccc2ccccc12)/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C43H46N2O4/c1-27(45-35-23-43(4,5)25-39(49)41(35)37(47)21-31-17-11-15-29-13-7-9-19-33(29)31)26-44-34-22-42(2,3)24-38(48)40(34)36(46)20-30-16-10-14-28-12-6-8-18-32(28)30/h6-19,27,46-47H,20-26H2,1-5H3/b40-36?,41-37?,44-34+,45-35+
InChIKeyDVNTYTPSXSCITL-YJPAOJCVSA-N
MW654.85 g/mol
LogP9.45
Rot. Bonds7

About 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one

2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one (PubChem CID 135526155) has the molecular formula C43H46N2O4 and a molecular weight of 654.85 g/mol. Its IUPAC name is 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one
PubChem CID135526155
Molecular FormulaC43H46N2O4
Molecular Weight654.85 g/mol
Exact Mass654.35
IUPAC Name2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one
SMILESCC(C/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1cccc2ccccc12)/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C43H46N2O4/c1-27(45-35-23-43(4,5)25-39(49)41(35)37(47)21-31-17-11-15-29-13-7-9-19-33(29)31)26-44-34-22-42(2,3)24-38(48)40(34)36(46)20-30-16-10-14-28-12-6-8-18-32(28)30/h6-19,27,46-47H,20-26H2,1-5H3/b40-36?,41-37?,44-34+,45-35+
InChIKeyDVNTYTPSXSCITL-YJPAOJCVSA-N
XLogP9.45
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[Hydroxy(phenyl)methylidene]-3-[2-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one
CID 135439410
(Z)-4-[2-[[(Z)-4-hydroxy-1,5-dinaphthalen-1-ylpent-3-en-2-ylidene]amino]ethylimino]-1,5-dinaphthalen-1-ylpent-2-en-2-ol;nickel(2+)
CID 135480457
2-(1-Hydroxy-2-phenylethylidene)-3-[2-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one
CID 135526028
2-(1-Hydroxy-2-phenylethylidene)-3-[6-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
CID 135526061
2-(1-Hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5,5-dimethylcyclohexan-1-one
CID 135526121
2-(1-Hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
CID 135526122
2-(1-Hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one
CID 135526129
2-(1-Hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-propyliminocyclohexan-1-one
CID 135526130
3-Butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526131
2-(1-Hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one
CID 135526132
3-Hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526133
3-Heptylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526134

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one (CID 135526155) is 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one is CC(C/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1cccc2ccccc12)/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1cccc2ccccc12.
What is the InChIKey of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one?
The InChIKey is DVNTYTPSXSCITL-YJPAOJCVSA-N. The full InChI is InChI=1S/C43H46N2O4/c1-27(45-35-23-43(4,5)25-39(49)41(35)37(47)21-31-17-11-15-29-13-7-9-19-33(29)31)26-44-34-22-42(2,3)24-38(48)40(34)36(46)20-30-16-10-14-28-12-6-8-18-32(28)30/h6-19,27,46-47H,20-26H2,1-5H3/b40-36?,41-37?,44-34+,45-35+.
What are the key properties of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one?
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one has a molecular weight of 654.85 g/mol, XLogP of 9.45, 7 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-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135526155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).