(3Z,5E)-3,5-bis[[4-(difluoromethoxy)phenyl]methylidene]-1-ethylpiperidin-1-ium-4-one

C23H22F4NO3+ — CID 2415904

IUPAC(3Z,5E)-3,5-bis[[4-(difluoromethoxy)phenyl]methylidene]-1-ethylpiperidin-1-ium-4-one
SMILESCC[NH+]1C/C(=C/c2ccc(OC(F)F)cc2)C(=O)/C(=C/c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C23H21F4NO3/c1-2-28-13-17(11-15-3-7-19(8-4-15)30-22(24)25)21(29)18(14-28)12-16-5-9-20(10-6-16)31-23(26)27/h3-12,22-23H,2,13-14H2,1H3/p+1/b17-11-,18-12+
InChIKeyUBEXLYXACHBLMP-MJZABRMRSA-O
MW436.43 g/mol
LogP3.84
Rot. Bonds7

About (3Z,5E)-3,5-bis[[4-(difluoromethoxy)phenyl]methylidene]-1-ethylpiperidin-1-ium-4-one

(3Z,5E)-3,5-bis[[4-(difluoromethoxy)phenyl]methylidene]-1-ethylpiperidin-1-ium-4-one (PubChem CID 2415904) has the molecular formula C23H22F4NO3+ and a molecular weight of 436.43 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[[4-(difluoromethoxy)phenyl]methylidene]-1-ethylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis[[4-(difluoromethoxy)phenyl]methylidene]-1-ethylpiperidin-1-ium-4-one
PubChem CID2415904
Molecular FormulaC23H22F4NO3+
Molecular Weight436.43 g/mol
Exact Mass436.15
IUPAC Name(3Z,5E)-3,5-bis[[4-(difluoromethoxy)phenyl]methylidene]-1-ethylpiperidin-1-ium-4-one
SMILESCC[NH+]1C/C(=C/c2ccc(OC(F)F)cc2)C(=O)/C(=C/c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C23H21F4NO3/c1-2-28-13-17(11-15-3-7-19(8-4-15)30-22(24)25)21(29)18(14-28)12-16-5-9-20(10-6-16)31-23(26)27/h3-12,22-23H,2,13-14H2,1H3/p+1/b17-11-,18-12+
InChIKeyUBEXLYXACHBLMP-MJZABRMRSA-O
XLogP3.84
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one
CID 6993742
(3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2382708
(3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one
CID 2393132
N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide
CID 2406838
(3Z,5E)-1-ethyl-3,5-bis[(3-hydroxyphenyl)methylidene]piperidin-1-ium-4-one
CID 8858585
(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one
CID 7945734
(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one
CID 2444531
(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2375285
5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599881
4-(difluoromethoxy)benzaldehyde
CID 2736986
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one
CID 2256017
3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one
CID 3564828

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-bis[[4-(difluoromethoxy)phenyl]methylidene]-1-ethylpiperidin-1-ium-4-one?
The IUPAC name of (3Z,5E)-3,5-bis[[4-(difluoromethoxy)phenyl]methylidene]-1-ethylpiperidin-1-ium-4-one (CID 2415904) is (3Z,5E)-3,5-bis[[4-(difluoromethoxy)phenyl]methylidene]-1-ethylpiperidin-1-ium-4-one.
What is the SMILES notation for (3Z,5E)-3,5-bis[[4-(difluoromethoxy)phenyl]methylidene]-1-ethylpiperidin-1-ium-4-one?
The canonical SMILES for (3Z,5E)-3,5-bis[[4-(difluoromethoxy)phenyl]methylidene]-1-ethylpiperidin-1-ium-4-one is CC[NH+]1C/C(=C/c2ccc(OC(F)F)cc2)C(=O)/C(=C/c2ccc(OC(F)F)cc2)C1.
What is the InChIKey of (3Z,5E)-3,5-bis[[4-(difluoromethoxy)phenyl]methylidene]-1-ethylpiperidin-1-ium-4-one?
The InChIKey is UBEXLYXACHBLMP-MJZABRMRSA-O. The full InChI is InChI=1S/C23H21F4NO3/c1-2-28-13-17(11-15-3-7-19(8-4-15)30-22(24)25)21(29)18(14-28)12-16-5-9-20(10-6-16)31-23(26)27/h3-12,22-23H,2,13-14H2,1H3/p+1/b17-11-,18-12+.
What are the key properties of (3Z,5E)-3,5-bis[[4-(difluoromethoxy)phenyl]methylidene]-1-ethylpiperidin-1-ium-4-one?
(3Z,5E)-3,5-bis[[4-(difluoromethoxy)phenyl]methylidene]-1-ethylpiperidin-1-ium-4-one has a molecular weight of 436.43 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis[[4-(difluoromethoxy)phenyl]methylidene]-1-ethylpiperidin-1-ium-4-one is sourced from PubChem (CID 2415904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).