methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate

C23H25NO4 — CID 135526364

IUPACmethyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate
SMILESCOC(=O)CCC(O)=C1C(=O)CC(C)(C)C/C1=N\c1cccc2ccccc12
InChIInChI=1S/C23H25NO4/c1-23(2)13-18(22(20(26)14-23)19(25)11-12-21(27)28-3)24-17-10-6-8-15-7-4-5-9-16(15)17/h4-10,25H,11-14H2,1-3H3/b22-19?,24-18+
InChIKeyPALOJJBFGJIFME-DBMXMVKASA-N
MW379.46 g/mol
LogP5.07
Rot. Bonds4

About methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate

methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate (PubChem CID 135526364) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate
PubChem CID135526364
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Namemethyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate
SMILESCOC(=O)CCC(O)=C1C(=O)CC(C)(C)C/C1=N\c1cccc2ccccc12
InChIInChI=1S/C23H25NO4/c1-23(2)13-18(22(20(26)14-23)19(25)11-12-21(27)28-3)24-17-10-6-8-15-7-4-5-9-16(15)17/h4-10,25H,11-14H2,1-3H3/b22-19?,24-18+
InChIKeyPALOJJBFGJIFME-DBMXMVKASA-N
XLogP5.07
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate
CID 135476862
2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one
CID 135400675
3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526150
methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate
CID 135627264
(2E)-2-(1-hydroxypentylidene)-3-(2-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
CID 135495509
methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate
CID 135526351
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
CID 135608790
(2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one
CID 135548072
methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate
CID 135526421
methyl 4-hydroxy-4-(2-imino-4,4-dimethyl-6-oxocyclohexylidene)butanoate
CID 135495404
methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate
CID 135526392
(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135759638

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate?
The IUPAC name of methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate (CID 135526364) is methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate.
What is the SMILES notation for methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate?
The canonical SMILES for methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate is COC(=O)CCC(O)=C1C(=O)CC(C)(C)C/C1=N\c1cccc2ccccc12.
What is the InChIKey of methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate?
The InChIKey is PALOJJBFGJIFME-DBMXMVKASA-N. The full InChI is InChI=1S/C23H25NO4/c1-23(2)13-18(22(20(26)14-23)19(25)11-12-21(27)28-3)24-17-10-6-8-15-7-4-5-9-16(15)17/h4-10,25H,11-14H2,1-3H3/b22-19?,24-18+.
What are the key properties of methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate?
methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate has a molecular weight of 379.46 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate is sourced from PubChem (CID 135526364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).