1-(2,4-dichlorophenyl)-2-pyridin-3-ylpent-4-yn-1-one

C16H11Cl2NO — CID 57282493

IUPAC1-(2,4-dichlorophenyl)-2-pyridin-3-ylpent-4-yn-1-one
SMILESC#CCC(C(=O)c1ccc(Cl)cc1Cl)c1cccnc1
InChIInChI=1S/C16H11Cl2NO/c1-2-4-13(11-5-3-8-19-10-11)16(20)14-7-6-12(17)9-15(14)18/h1,3,5-10,13H,4H2
InChIKeyHAABFBDNQWBCAW-UHFFFAOYSA-N
MW304.18 g/mol
LogP4.38
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-2-pyridin-3-ylpent-4-yn-1-one

1-(2,4-dichlorophenyl)-2-pyridin-3-ylpent-4-yn-1-one (PubChem CID 57282493) has the molecular formula C16H11Cl2NO and a molecular weight of 304.18 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-pyridin-3-ylpent-4-yn-1-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-pyridin-3-ylpent-4-yn-1-one
PubChem CID57282493
Molecular FormulaC16H11Cl2NO
Molecular Weight304.18 g/mol
Exact Mass303.02
IUPAC Name1-(2,4-dichlorophenyl)-2-pyridin-3-ylpent-4-yn-1-one
SMILESC#CCC(C(=O)c1ccc(Cl)cc1Cl)c1cccnc1
InChIInChI=1S/C16H11Cl2NO/c1-2-4-13(11-5-3-8-19-10-11)16(20)14-7-6-12(17)9-15(14)18/h1,3,5-10,13H,4H2
InChIKeyHAABFBDNQWBCAW-UHFFFAOYSA-N
XLogP4.38
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-2-pyrazin-2-ylpent-4-yn-1-one
CID 57275202
(2R,3S)-4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-3-ylbutan-1-one
CID 991918
3-[(Z)-1-chloro-3-(2,4-dichlorophenyl)hex-1-en-5-yn-2-yl]pyridine
CID 19817063
2,4-dichloro-N-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]benzamide
CID 51193025
1-(2,4-dichlorophenyl)-2-[methyl(pyridin-3-ylmethyl)amino]propan-1-one
CID 62052399
N-[(Z)-1-(2,4-dichlorophenyl)propylideneamino]pyridine-3-carboxamide
CID 6073439
2-chloro-1-(2,4-dichlorophenyl)-2-phenylethanone
CID 81236882
2,5-dichloro-N-(1-pyridin-3-ylethyl)benzamide
CID 18168780
2-bromo-1-(2,4-dichlorophenyl)-2-phenylethanone
CID 87217528
4-chloro-2-hydroxy-N-(1-pyridin-3-ylethyl)benzamide
CID 43396829
2-(2,4-dichlorophenoxy)-2-phenyl-1-pyridin-3-ylethanone
CID 86157650
[(Z)-pyridin-3-ylmethylideneamino] 2,4-dichlorobenzoate
CID 42558521

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-pyridin-3-ylpent-4-yn-1-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-pyridin-3-ylpent-4-yn-1-one (CID 57282493) is 1-(2,4-dichlorophenyl)-2-pyridin-3-ylpent-4-yn-1-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-pyridin-3-ylpent-4-yn-1-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-pyridin-3-ylpent-4-yn-1-one is C#CCC(C(=O)c1ccc(Cl)cc1Cl)c1cccnc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-pyridin-3-ylpent-4-yn-1-one?
The InChIKey is HAABFBDNQWBCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO/c1-2-4-13(11-5-3-8-19-10-11)16(20)14-7-6-12(17)9-15(14)18/h1,3,5-10,13H,4H2.
What are the key properties of 1-(2,4-dichlorophenyl)-2-pyridin-3-ylpent-4-yn-1-one?
1-(2,4-dichlorophenyl)-2-pyridin-3-ylpent-4-yn-1-one has a molecular weight of 304.18 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-pyridin-3-ylpent-4-yn-1-one is sourced from PubChem (CID 57282493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).