(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(5-fluoro-2-pyridinyl)penta-1,4-dien-3-one

C18H17FN2O — CID 102312611

IUPAC(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(5-fluoro-2-pyridinyl)penta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(F)cn2)cc1
InChIInChI=1S/C18H17FN2O/c1-21(2)17-9-3-14(4-10-17)5-11-18(22)12-8-16-7-6-15(19)13-20-16/h3-13H,1-2H3/b11-5+,12-8+
InChIKeyWXXREKXHXSCRHJ-QAZZFAKDSA-N
MW296.35 g/mol
LogP3.58
Rot. Bonds5

About (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(5-fluoro-2-pyridinyl)penta-1,4-dien-3-one

(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(5-fluoro-2-pyridinyl)penta-1,4-dien-3-one (PubChem CID 102312611) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(5-fluoro-2-pyridinyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(5-fluoro-2-pyridinyl)penta-1,4-dien-3-one
PubChem CID102312611
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(5-fluoro-2-pyridinyl)penta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(F)cn2)cc1
InChIInChI=1S/C18H17FN2O/c1-21(2)17-9-3-14(4-10-17)5-11-18(22)12-8-16-7-6-15(19)13-20-16/h3-13H,1-2H3/b11-5+,12-8+
InChIKeyWXXREKXHXSCRHJ-QAZZFAKDSA-N
XLogP3.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(5-fluoro-2-pyridinyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(5-fluoro-2-pyridinyl)penta-1,4-dien-3-one (CID 102312611) is (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(5-fluoro-2-pyridinyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(5-fluoro-2-pyridinyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(5-fluoro-2-pyridinyl)penta-1,4-dien-3-one is CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(F)cn2)cc1.
What is the InChIKey of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(5-fluoro-2-pyridinyl)penta-1,4-dien-3-one?
The InChIKey is WXXREKXHXSCRHJ-QAZZFAKDSA-N. The full InChI is InChI=1S/C18H17FN2O/c1-21(2)17-9-3-14(4-10-17)5-11-18(22)12-8-16-7-6-15(19)13-20-16/h3-13H,1-2H3/b11-5+,12-8+.
What are the key properties of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(5-fluoro-2-pyridinyl)penta-1,4-dien-3-one?
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(5-fluoro-2-pyridinyl)penta-1,4-dien-3-one has a molecular weight of 296.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-(5-fluoro-2-pyridinyl)penta-1,4-dien-3-one is sourced from PubChem (CID 102312611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).