(1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one

C17H10F6N2O — CID 122177406

IUPAC(1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)nc1)/C=C/c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H10F6N2O/c18-16(19,20)14-7-3-11(9-24-14)1-5-13(26)6-2-12-4-8-15(25-10-12)17(21,22)23/h1-10H/b5-1+,6-2+
InChIKeyVKIXNZJCPLTHQG-IJIVKGSJSA-N
MW372.27 g/mol
LogP4.81
Rot. Bonds4

About (1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one

(1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one (PubChem CID 122177406) has the molecular formula C17H10F6N2O and a molecular weight of 372.27 g/mol. Its IUPAC name is (1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one
PubChem CID122177406
Molecular FormulaC17H10F6N2O
Molecular Weight372.27 g/mol
Exact Mass372.07
IUPAC Name(1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)nc1)/C=C/c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H10F6N2O/c18-16(19,20)14-7-3-11(9-24-14)1-5-13(26)6-2-12-4-8-15(25-10-12)17(21,22)23/h1-10H/b5-1+,6-2+
InChIKeyVKIXNZJCPLTHQG-IJIVKGSJSA-N
XLogP4.81
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one (CID 122177406) is (1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one is O=C(/C=C/c1ccc(C(F)(F)F)nc1)/C=C/c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one?
The InChIKey is VKIXNZJCPLTHQG-IJIVKGSJSA-N. The full InChI is InChI=1S/C17H10F6N2O/c18-16(19,20)14-7-3-11(9-24-14)1-5-13(26)6-2-12-4-8-15(25-10-12)17(21,22)23/h1-10H/b5-1+,6-2+.
What are the key properties of (1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one?
(1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one has a molecular weight of 372.27 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one is sourced from PubChem (CID 122177406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).