5-[[3-chloro-4-(3-cyclohexylpropoxy)phenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione

C21H25ClN2O3 — CID 165058432

IUPAC5-[[3-chloro-4-(3-cyclohexylpropoxy)phenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione
SMILESC=c1[nH]c(=O)c(=Cc2ccc(OCCCC3CCCCC3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C21H25ClN2O3/c1-14-23-20(25)17(21(26)24-14)12-16-9-10-19(18(22)13-16)27-11-5-8-15-6-3-2-4-7-15/h9-10,12-13,15H,1-8,11H2,(H,23,25)(H,24,26)
InChIKeyLMXJNBHYSVTLHE-UHFFFAOYSA-N
MW388.90 g/mol
LogP2.69
Rot. Bonds6

About 5-[[3-chloro-4-(3-cyclohexylpropoxy)phenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione

5-[[3-chloro-4-(3-cyclohexylpropoxy)phenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione (PubChem CID 165058432) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 5-[[3-chloro-4-(3-cyclohexylpropoxy)phenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[3-chloro-4-(3-cyclohexylpropoxy)phenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione
PubChem CID165058432
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name5-[[3-chloro-4-(3-cyclohexylpropoxy)phenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione
SMILESC=c1[nH]c(=O)c(=Cc2ccc(OCCCC3CCCCC3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C21H25ClN2O3/c1-14-23-20(25)17(21(26)24-14)12-16-9-10-19(18(22)13-16)27-11-5-8-15-6-3-2-4-7-15/h9-10,12-13,15H,1-8,11H2,(H,23,25)(H,24,26)
InChIKeyLMXJNBHYSVTLHE-UHFFFAOYSA-N
XLogP2.69
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[3-(4-cyclohexylbutoxy)-4-methylphenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione
CID 158078288
5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145432925
(5Z)-5-[[4-(3-cyclohexylpropoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836959
5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methyl]-6-hydroxy-1,3-diazinane-2,4-dione
CID 145432977
1,4-dichloro-2-(2-cyclohexylethoxy)benzene
CID 114193047
(5Z)-5-[[4-(2-cyclohexylethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836609
(3E)-3-[[4-(4-cyclohexylbutoxy)phenyl]methylidene]-6-methylidenepiperidine-2,4-dione
CID 157477885
5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598190
(5Z)-5-[[3-chloro-4-(2-cyclohexylethoxy)-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836532
3-[[2-chloro-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126155405
2-chloro-4-[4-(2-cyclohexylethyl)phenyl]-1-hexoxybenzene
CID 173349932
5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane
CID 145432901

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-(3-cyclohexylpropoxy)phenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[3-chloro-4-(3-cyclohexylpropoxy)phenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione (CID 165058432) is 5-[[3-chloro-4-(3-cyclohexylpropoxy)phenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[3-chloro-4-(3-cyclohexylpropoxy)phenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[3-chloro-4-(3-cyclohexylpropoxy)phenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione is C=c1[nH]c(=O)c(=Cc2ccc(OCCCC3CCCCC3)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 5-[[3-chloro-4-(3-cyclohexylpropoxy)phenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione?
The InChIKey is LMXJNBHYSVTLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-14-23-20(25)17(21(26)24-14)12-16-9-10-19(18(22)13-16)27-11-5-8-15-6-3-2-4-7-15/h9-10,12-13,15H,1-8,11H2,(H,23,25)(H,24,26).
What are the key properties of 5-[[3-chloro-4-(3-cyclohexylpropoxy)phenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione?
5-[[3-chloro-4-(3-cyclohexylpropoxy)phenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione has a molecular weight of 388.90 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-4-(3-cyclohexylpropoxy)phenyl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 165058432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).