3-[(Z)-1-chloro-3-(2,4-dichlorophenyl)hex-1-en-5-yn-2-yl]pyridine

C17H12Cl3N — CID 19817063

IUPAC3-[(Z)-1-chloro-3-(2,4-dichlorophenyl)hex-1-en-5-yn-2-yl]pyridine
SMILESC#CCC(/C(=C/Cl)c1cccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl3N/c1-2-4-14(15-7-6-13(19)9-17(15)20)16(10-18)12-5-3-8-21-11-12/h1,3,5-11,14H,4H2/b16-10+
InChIKeyHFOZKNMEXBZCNI-MHWRWJLKSA-N
MW336.65 g/mol
LogP5.78
Rot. Bonds4

About 3-[(Z)-1-chloro-3-(2,4-dichlorophenyl)hex-1-en-5-yn-2-yl]pyridine

3-[(Z)-1-chloro-3-(2,4-dichlorophenyl)hex-1-en-5-yn-2-yl]pyridine (PubChem CID 19817063) has the molecular formula C17H12Cl3N and a molecular weight of 336.65 g/mol. Its IUPAC name is 3-[(Z)-1-chloro-3-(2,4-dichlorophenyl)hex-1-en-5-yn-2-yl]pyridine.

Molecular Properties

Compound Name3-[(Z)-1-chloro-3-(2,4-dichlorophenyl)hex-1-en-5-yn-2-yl]pyridine
PubChem CID19817063
Molecular FormulaC17H12Cl3N
Molecular Weight336.65 g/mol
Exact Mass335.00
IUPAC Name3-[(Z)-1-chloro-3-(2,4-dichlorophenyl)hex-1-en-5-yn-2-yl]pyridine
SMILESC#CCC(/C(=C/Cl)c1cccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl3N/c1-2-4-14(15-7-6-13(19)9-17(15)20)16(10-18)12-5-3-8-21-11-12/h1,3,5-11,14H,4H2/b16-10+
InChIKeyHFOZKNMEXBZCNI-MHWRWJLKSA-N
XLogP5.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.65
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-2-pyridin-3-ylpent-4-yn-1-one
CID 57282493
3-[3-(2,4-dichlorophenyl)but-1-en-2-yl]pyridine
CID 19817057
1-(2,4-dichlorophenyl)-2-pyrazin-2-ylpent-4-yn-1-one
CID 57275202
2-(2,4-dichlorophenyl)-1,3-dipyridin-3-ylpropan-1-ol
CID 70510374
3-chloro-2-pyridin-3-ylprop-2-enenitrile
CID 91475354
N-[2-[[[1-(2,4-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111310205
N-[1-(2,4-dichlorophenyl)ethyl]-1-pyridin-3-ylethanamine
CID 43193785
N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide
CID 17472910
[4-chloro-2-(difluoromethyl)phenyl]-pyridin-3-ylmethanone
CID 134622134
N-[2-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055650
N-(2,4-dichlorophenyl)-4-oxo-4-[2-(pyridine-3-carbonyl)hydrazinyl]butanamide
CID 4922776
4-cyclopropyl-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol
CID 25253055

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-chloro-3-(2,4-dichlorophenyl)hex-1-en-5-yn-2-yl]pyridine?
The IUPAC name of 3-[(Z)-1-chloro-3-(2,4-dichlorophenyl)hex-1-en-5-yn-2-yl]pyridine (CID 19817063) is 3-[(Z)-1-chloro-3-(2,4-dichlorophenyl)hex-1-en-5-yn-2-yl]pyridine.
What is the SMILES notation for 3-[(Z)-1-chloro-3-(2,4-dichlorophenyl)hex-1-en-5-yn-2-yl]pyridine?
The canonical SMILES for 3-[(Z)-1-chloro-3-(2,4-dichlorophenyl)hex-1-en-5-yn-2-yl]pyridine is C#CCC(/C(=C/Cl)c1cccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(Z)-1-chloro-3-(2,4-dichlorophenyl)hex-1-en-5-yn-2-yl]pyridine?
The InChIKey is HFOZKNMEXBZCNI-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H12Cl3N/c1-2-4-14(15-7-6-13(19)9-17(15)20)16(10-18)12-5-3-8-21-11-12/h1,3,5-11,14H,4H2/b16-10+.
What are the key properties of 3-[(Z)-1-chloro-3-(2,4-dichlorophenyl)hex-1-en-5-yn-2-yl]pyridine?
3-[(Z)-1-chloro-3-(2,4-dichlorophenyl)hex-1-en-5-yn-2-yl]pyridine has a molecular weight of 336.65 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-chloro-3-(2,4-dichlorophenyl)hex-1-en-5-yn-2-yl]pyridine is sourced from PubChem (CID 19817063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).