(3Z,5Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one

C22H17F2NO2 — CID 45280989

IUPAC(3Z,5Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
SMILESC=CC(=O)N1C/C(=C/c2ccc(F)cc2)C(=O)/C(=C\c2ccc(F)cc2)C1
InChIInChI=1S/C22H17F2NO2/c1-2-21(26)25-13-17(11-15-3-7-19(23)8-4-15)22(27)18(14-25)12-16-5-9-20(24)10-6-16/h2-12H,1,13-14H2/b17-11-,18-12-
InChIKeyJTMAQMMHQYJZRV-WHYMJUELSA-N
MW365.38 g/mol
LogP4.03
Rot. Bonds3

About (3Z,5Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one

(3Z,5Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one (PubChem CID 45280989) has the molecular formula C22H17F2NO2 and a molecular weight of 365.38 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
PubChem CID45280989
Molecular FormulaC22H17F2NO2
Molecular Weight365.38 g/mol
Exact Mass365.12
IUPAC Name(3Z,5Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
SMILESC=CC(=O)N1C/C(=C/c2ccc(F)cc2)C(=O)/C(=C\c2ccc(F)cc2)C1
InChIInChI=1S/C22H17F2NO2/c1-2-21(26)25-13-17(11-15-3-7-19(23)8-4-15)22(27)18(14-25)12-16-5-9-20(24)10-6-16/h2-12H,1,13-14H2/b17-11-,18-12-
InChIKeyJTMAQMMHQYJZRV-WHYMJUELSA-N
XLogP4.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
The IUPAC name of (3Z,5Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one (CID 45280989) is (3Z,5Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one.
What is the SMILES notation for (3Z,5Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
The canonical SMILES for (3Z,5Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one is C=CC(=O)N1C/C(=C/c2ccc(F)cc2)C(=O)/C(=C\c2ccc(F)cc2)C1.
What is the InChIKey of (3Z,5Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
The InChIKey is JTMAQMMHQYJZRV-WHYMJUELSA-N. The full InChI is InChI=1S/C22H17F2NO2/c1-2-21(26)25-13-17(11-15-3-7-19(23)8-4-15)22(27)18(14-25)12-16-5-9-20(24)10-6-16/h2-12H,1,13-14H2/b17-11-,18-12-.
What are the key properties of (3Z,5Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one?
(3Z,5Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one has a molecular weight of 365.38 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one is sourced from PubChem (CID 45280989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).