2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one

C25H23NO3 — CID 135526210

IUPAC2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
SMILESCOc1cccc(/N=C2\CCCC(=O)C2=C(O)Cc2cccc3ccccc23)c1
InChIInChI=1S/C25H23NO3/c1-29-20-11-5-10-19(16-20)26-22-13-6-14-23(27)25(22)24(28)15-18-9-4-8-17-7-2-3-12-21(17)18/h2-5,7-12,16,28H,6,13-15H2,1H3/b25-24?,26-22+
InChIKeyHKCSIROURPOPGK-SRNOCHJBSA-N
MW385.46 g/mol
LogP5.73
Rot. Bonds4

About 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one

2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one (PubChem CID 135526210) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
PubChem CID135526210
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
SMILESCOc1cccc(/N=C2\CCCC(=O)C2=C(O)Cc2cccc3ccccc23)c1
InChIInChI=1S/C25H23NO3/c1-29-20-11-5-10-19(16-20)26-22-13-6-14-23(27)25(22)24(28)15-18-9-4-8-17-7-2-3-12-21(17)18/h2-5,7-12,16,28H,6,13-15H2,1H3/b25-24?,26-22+
InChIKeyHKCSIROURPOPGK-SRNOCHJBSA-N
XLogP5.73
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135608838
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one
CID 135608875
(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
(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-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one
CID 171981957
(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-phenylethylidene)-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
CID 135497712
2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione
CID 13464735
6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid
CID 135526231
methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate
CID 135526421

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one?
The IUPAC name of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one (CID 135526210) is 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one is COc1cccc(/N=C2\CCCC(=O)C2=C(O)Cc2cccc3ccccc23)c1.
What is the InChIKey of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one?
The InChIKey is HKCSIROURPOPGK-SRNOCHJBSA-N. The full InChI is InChI=1S/C25H23NO3/c1-29-20-11-5-10-19(16-20)26-22-13-6-14-23(27)25(22)24(28)15-18-9-4-8-17-7-2-3-12-21(17)18/h2-5,7-12,16,28H,6,13-15H2,1H3/b25-24?,26-22+.
What are the key properties of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one?
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one has a molecular weight of 385.46 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one is sourced from PubChem (CID 135526210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).