(1E,4E,6E)-1,7-bis(6-methyl-2-pyridinyl)hepta-1,4,6-trien-3-one

C19H18N2O — CID 127041799

IUPAC(1E,4E,6E)-1,7-bis(6-methyl-2-pyridinyl)hepta-1,4,6-trien-3-one
SMILESCc1cccc(/C=C/C=C/C(=O)/C=C/c2cccc(C)n2)n1
InChIInChI=1S/C19H18N2O/c1-15-7-5-10-17(20-15)9-3-4-12-19(22)14-13-18-11-6-8-16(2)21-18/h3-14H,1-2H3/b9-3+,12-4+,14-13+
InChIKeyZKSMRWMIHJWYCS-YEUATFEVSA-N
MW290.37 g/mol
LogP3.95
Rot. Bonds5

About (1E,4E,6E)-1,7-bis(6-methyl-2-pyridinyl)hepta-1,4,6-trien-3-one

(1E,4E,6E)-1,7-bis(6-methyl-2-pyridinyl)hepta-1,4,6-trien-3-one (PubChem CID 127041799) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is (1E,4E,6E)-1,7-bis(6-methyl-2-pyridinyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4E,6E)-1,7-bis(6-methyl-2-pyridinyl)hepta-1,4,6-trien-3-one
PubChem CID127041799
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name(1E,4E,6E)-1,7-bis(6-methyl-2-pyridinyl)hepta-1,4,6-trien-3-one
SMILESCc1cccc(/C=C/C=C/C(=O)/C=C/c2cccc(C)n2)n1
InChIInChI=1S/C19H18N2O/c1-15-7-5-10-17(20-15)9-3-4-12-19(22)14-13-18-11-6-8-16(2)21-18/h3-14H,1-2H3/b9-3+,12-4+,14-13+
InChIKeyZKSMRWMIHJWYCS-YEUATFEVSA-N
XLogP3.95
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E,6E)-1,7-bis(6-methyl-2-pyridinyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4E,6E)-1,7-bis(6-methyl-2-pyridinyl)hepta-1,4,6-trien-3-one (CID 127041799) is (1E,4E,6E)-1,7-bis(6-methyl-2-pyridinyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4E,6E)-1,7-bis(6-methyl-2-pyridinyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4E,6E)-1,7-bis(6-methyl-2-pyridinyl)hepta-1,4,6-trien-3-one is Cc1cccc(/C=C/C=C/C(=O)/C=C/c2cccc(C)n2)n1.
What is the InChIKey of (1E,4E,6E)-1,7-bis(6-methyl-2-pyridinyl)hepta-1,4,6-trien-3-one?
The InChIKey is ZKSMRWMIHJWYCS-YEUATFEVSA-N. The full InChI is InChI=1S/C19H18N2O/c1-15-7-5-10-17(20-15)9-3-4-12-19(22)14-13-18-11-6-8-16(2)21-18/h3-14H,1-2H3/b9-3+,12-4+,14-13+.
What are the key properties of (1E,4E,6E)-1,7-bis(6-methyl-2-pyridinyl)hepta-1,4,6-trien-3-one?
(1E,4E,6E)-1,7-bis(6-methyl-2-pyridinyl)hepta-1,4,6-trien-3-one has a molecular weight of 290.37 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E,6E)-1,7-bis(6-methyl-2-pyridinyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 127041799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).