[(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride

C25H26Cl3NO3 — CID 10505382

IUPAC[(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride
SMILESC[NH+](C)CC1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)C1=O.[Cl-]
InChIInChI=1S/C25H25Cl2NO3.ClH/c1-28(2)16-20-5-3-4-19(25(20)30)14-17-6-10-21(11-7-17)31-24(29)13-9-18-8-12-22(26)23(27)15-18;/h6-15,20H,3-5,16H2,1-2H3;1H/b13-9+,19-14+;
InChIKeyOYQPNDAKJQAUBD-YITQAVLPSA-N
MW494.85 g/mol
LogP1.51
Rot. Bonds6

About [(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride

[(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride (PubChem CID 10505382) has the molecular formula C25H26Cl3NO3 and a molecular weight of 494.85 g/mol. Its IUPAC name is [(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride.

Molecular Properties

Compound Name[(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride
PubChem CID10505382
Molecular FormulaC25H26Cl3NO3
Molecular Weight494.85 g/mol
Exact Mass493.10
IUPAC Name[(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride
SMILESC[NH+](C)CC1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)C1=O.[Cl-]
InChIInChI=1S/C25H25Cl2NO3.ClH/c1-28(2)16-20-5-3-4-19(25(20)30)14-17-6-10-21(11-7-17)31-24(29)13-9-18-8-12-22(26)23(27)15-18;/h6-15,20H,3-5,16H2,1-2H3;1H/b13-9+,19-14+;
InChIKeyOYQPNDAKJQAUBD-YITQAVLPSA-N
XLogP1.51
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.85
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 6914209
[(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride
CID 10622515
[(3E)-3-[[4-[(E)-[3-[(dimethylazaniumyl)methyl]-2-oxocyclopentylidene]methyl]phenyl]methylidene]-2-oxocyclopentyl]methyl-dimethylazanium dichloride
CID 11134185
[4-[(E)-[3-[(dimethylamino)methyl]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate;hydrochloride
CID 5470076
[4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate
CID 77389618
(3,4-dichlorophenyl) (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7959568
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
CID 122209642
CID 122209642
[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 42974248
[5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate
CID 46239036
phenyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate
CID 24750054
(E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one
CID 6016233

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride?
The IUPAC name of [(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride (CID 10505382) is [(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride.
What is the SMILES notation for [(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride?
The canonical SMILES for [(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride is C[NH+](C)CC1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)C1=O.[Cl-].
What is the InChIKey of [(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride?
The InChIKey is OYQPNDAKJQAUBD-YITQAVLPSA-N. The full InChI is InChI=1S/C25H25Cl2NO3.ClH/c1-28(2)16-20-5-3-4-19(25(20)30)14-17-6-10-21(11-7-17)31-24(29)13-9-18-8-12-22(26)23(27)15-18;/h6-15,20H,3-5,16H2,1-2H3;1H/b13-9+,19-14+;.
What are the key properties of [(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride?
[(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride has a molecular weight of 494.85 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride is sourced from PubChem (CID 10505382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).