[(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride

C24H28ClNO4 — CID 10622515

IUPAC[(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride
SMILESCOc1ccc(C(=O)Oc2ccc(/C=C3\CCCC(C[NH+](C)C)C3=O)cc2)cc1.[Cl-]
InChIInChI=1S/C24H27NO4.ClH/c1-25(2)16-20-6-4-5-19(23(20)26)15-17-7-11-22(12-8-17)29-24(27)18-9-13-21(28-3)14-10-18;/h7-15,20H,4-6,16H2,1-3H3;1H/b19-15+;
InChIKeyDUTFAXBGQCFYLB-QTCZRQAZSA-N
MW429.94 g/mol
LogP-0.18
Rot. Bonds6

About [(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride

[(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride (PubChem CID 10622515) has the molecular formula C24H28ClNO4 and a molecular weight of 429.94 g/mol. Its IUPAC name is [(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride.

Molecular Properties

Compound Name[(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride
PubChem CID10622515
Molecular FormulaC24H28ClNO4
Molecular Weight429.94 g/mol
Exact Mass429.17
IUPAC Name[(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride
SMILESCOc1ccc(C(=O)Oc2ccc(/C=C3\CCCC(C[NH+](C)C)C3=O)cc2)cc1.[Cl-]
InChIInChI=1S/C24H27NO4.ClH/c1-25(2)16-20-6-4-5-19(23(20)26)15-17-7-11-22(12-8-17)29-24(27)18-9-13-21(28-3)14-10-18;/h7-15,20H,4-6,16H2,1-3H3;1H/b19-15+;
InChIKeyDUTFAXBGQCFYLB-QTCZRQAZSA-N
XLogP-0.18
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.94
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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] 4-chlorobenzoate;hydrochloride
CID 5470076
[(3E)-3-[[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride
CID 10505382
[4-[(Z)-(2-oxocyclohexylidene)methyl]phenyl] 4-methoxybenzoate
CID 177483951
[(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] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 6914209
(5Z)-2-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 6516821
3-ethyl-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one
CID 68642942
[4-[(Z)-hydroxyiminomethyl]phenyl] 4-methoxybenzoate
CID 5415416
(2E,5S)-2-[(4-methoxyphenyl)methylidene]-5-(morpholin-4-ylmethyl)cyclopentan-1-one
CID 92857641
(2Z,5S)-2-[(4-methoxyphenyl)methylidene]-5-(morpholin-4-ylmethyl)cyclopentan-1-one
CID 92530871
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentan-1-one
CID 14381769

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride?
The IUPAC name of [(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride (CID 10622515) is [(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride.
What is the SMILES notation for [(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride?
The canonical SMILES for [(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride is COc1ccc(C(=O)Oc2ccc(/C=C3\CCCC(C[NH+](C)C)C3=O)cc2)cc1.[Cl-].
What is the InChIKey of [(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride?
The InChIKey is DUTFAXBGQCFYLB-QTCZRQAZSA-N. The full InChI is InChI=1S/C24H27NO4.ClH/c1-25(2)16-20-6-4-5-19(23(20)26)15-17-7-11-22(12-8-17)29-24(27)18-9-13-21(28-3)14-10-18;/h7-15,20H,4-6,16H2,1-3H3;1H/b19-15+;.
What are the key properties of [(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride?
[(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride has a molecular weight of 429.94 g/mol, XLogP of -0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]methyl-dimethylazanium chloride is sourced from PubChem (CID 10622515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).