(1E,4E)-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-one

C18H18N2O — CID 52937236

IUPAC(1E,4E)-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2ccccn2)cc1
InChIInChI=1S/C18H18N2O/c1-20(2)17-10-6-15(7-11-17)8-12-18(21)13-9-16-5-3-4-14-19-16/h3-14H,1-2H3/b12-8+,13-9+
InChIKeyKBLBPGMRBVYTTC-QHKWOANTSA-N
MW278.35 g/mol
LogP3.44
Rot. Bonds5

About (1E,4E)-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-one

(1E,4E)-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-one (PubChem CID 52937236) has the molecular formula C18H18N2O and a molecular weight of 278.35 g/mol. Its IUPAC name is (1E,4E)-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-one
PubChem CID52937236
Molecular FormulaC18H18N2O
Molecular Weight278.35 g/mol
Exact Mass278.14
IUPAC Name(1E,4E)-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2ccccn2)cc1
InChIInChI=1S/C18H18N2O/c1-20(2)17-10-6-15(7-11-17)8-12-18(21)13-9-16-5-3-4-14-19-16/h3-14H,1-2H3/b12-8+,13-9+
InChIKeyKBLBPGMRBVYTTC-QHKWOANTSA-N
XLogP3.44
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.44
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-pyridin-2-ylpenta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-one (CID 52937236) is (1E,4E)-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-one is CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccccn2)cc1.
What is the InChIKey of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-one?
The InChIKey is KBLBPGMRBVYTTC-QHKWOANTSA-N. The full InChI is InChI=1S/C18H18N2O/c1-20(2)17-10-6-15(7-11-17)8-12-18(21)13-9-16-5-3-4-14-19-16/h3-14H,1-2H3/b12-8+,13-9+.
What are the key properties of (1E,4E)-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-one?
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpenta-1,4-dien-3-one has a molecular weight of 278.35 g/mol, XLogP of 3.44, 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-pyridin-2-ylpenta-1,4-dien-3-one is sourced from PubChem (CID 52937236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).