(1E,4E)-1-(6-chloro-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one

C18H17ClN2O — CID 52937233

IUPAC(1E,4E)-1-(6-chloro-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(Cl)nc2)cc1
InChIInChI=1S/C18H17ClN2O/c1-21(2)16-8-3-14(4-9-16)5-10-17(22)11-6-15-7-12-18(19)20-13-15/h3-13H,1-2H3/b10-5+,11-6+
InChIKeyPDVRYXKNYKDDME-YOYBCKCWSA-N
MW312.80 g/mol
LogP4.10
Rot. Bonds5

About (1E,4E)-1-(6-chloro-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one

(1E,4E)-1-(6-chloro-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one (PubChem CID 52937233) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is (1E,4E)-1-(6-chloro-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(6-chloro-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
PubChem CID52937233
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name(1E,4E)-1-(6-chloro-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(Cl)nc2)cc1
InChIInChI=1S/C18H17ClN2O/c1-21(2)16-8-3-14(4-9-16)5-10-17(22)11-6-15-7-12-18(19)20-13-15/h3-13H,1-2H3/b10-5+,11-6+
InChIKeyPDVRYXKNYKDDME-YOYBCKCWSA-N
XLogP4.10
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.10
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': '2-halo_pyridine', '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-(6-chloro-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(6-chloro-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one (CID 52937233) is (1E,4E)-1-(6-chloro-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(6-chloro-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(6-chloro-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one is CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(Cl)nc2)cc1.
What is the InChIKey of (1E,4E)-1-(6-chloro-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
The InChIKey is PDVRYXKNYKDDME-YOYBCKCWSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-21(2)16-8-3-14(4-9-16)5-10-17(22)11-6-15-7-12-18(19)20-13-15/h3-13H,1-2H3/b10-5+,11-6+.
What are the key properties of (1E,4E)-1-(6-chloro-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one?
(1E,4E)-1-(6-chloro-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one has a molecular weight of 312.80 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(6-chloro-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 52937233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).