3-[(2E,4E,6E)-7-chloro-4-methoxyocta-2,4,6-trien-3-yl]pyridine

C14H16ClNO — CID 142369519

IUPAC3-[(2E,4E,6E)-7-chloro-4-methoxyocta-2,4,6-trien-3-yl]pyridine
SMILESC/C=C(C(=C\C=C(/C)Cl)/OC)\c1cccnc1
InChIInChI=1S/C14H16ClNO/c1-4-13(12-6-5-9-16-10-12)14(17-3)8-7-11(2)15/h4-10H,1-3H3/b11-7+,13-4+,14-8+
InChIKeyIUJIIYCICHAKCF-CAWASENDSA-N
MW249.74 g/mol
LogP4.16
Rot. Bonds4

About 3-[(2E,4E,6E)-7-chloro-4-methoxyocta-2,4,6-trien-3-yl]pyridine

3-[(2E,4E,6E)-7-chloro-4-methoxyocta-2,4,6-trien-3-yl]pyridine (PubChem CID 142369519) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 3-[(2E,4E,6E)-7-chloro-4-methoxyocta-2,4,6-trien-3-yl]pyridine.

Molecular Properties

Compound Name3-[(2E,4E,6E)-7-chloro-4-methoxyocta-2,4,6-trien-3-yl]pyridine
PubChem CID142369519
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name3-[(2E,4E,6E)-7-chloro-4-methoxyocta-2,4,6-trien-3-yl]pyridine
SMILESC/C=C(C(=C\C=C(/C)Cl)/OC)\c1cccnc1
InChIInChI=1S/C14H16ClNO/c1-4-13(12-6-5-9-16-10-12)14(17-3)8-7-11(2)15/h4-10H,1-3H3/b11-7+,13-4+,14-8+
InChIKeyIUJIIYCICHAKCF-CAWASENDSA-N
XLogP4.16
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-but-2-en-2-yl]pyridine
CID 101055092
(111C)methyl pyridine-3-carboxylate
CID 11309537
N-methoxy-1-pyridin-3-ylethanimine
CID 57395319
[(Z)-3-chloro-3-pyridin-3-ylprop-2-enylidene]-dimethylazanium
CID 10059764
1-pyridin-3-ylethanethione
CID 11815891
1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one
CID 781038
3-chloro-3-pyridin-3-ylprop-2-enenitrile
CID 74864132
CID 22254315
CID 22254315
N'-[(E)-5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl]pyridine-3-carbohydrazide
CID 5369919
1-pyridin-3-ylethanone;hydrochloride
CID 69233376
(E)-1-pyridin-3-yl-N-[(E)-1-pyridin-3-ylethylideneamino]ethanimine
CID 5405316
bis(N-methylpyridine-3-carboximidoyl chloride);dihydroiodide
CID 173104208

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E,6E)-7-chloro-4-methoxyocta-2,4,6-trien-3-yl]pyridine?
The IUPAC name of 3-[(2E,4E,6E)-7-chloro-4-methoxyocta-2,4,6-trien-3-yl]pyridine (CID 142369519) is 3-[(2E,4E,6E)-7-chloro-4-methoxyocta-2,4,6-trien-3-yl]pyridine.
What is the SMILES notation for 3-[(2E,4E,6E)-7-chloro-4-methoxyocta-2,4,6-trien-3-yl]pyridine?
The canonical SMILES for 3-[(2E,4E,6E)-7-chloro-4-methoxyocta-2,4,6-trien-3-yl]pyridine is C/C=C(C(=C\C=C(/C)Cl)/OC)\c1cccnc1.
What is the InChIKey of 3-[(2E,4E,6E)-7-chloro-4-methoxyocta-2,4,6-trien-3-yl]pyridine?
The InChIKey is IUJIIYCICHAKCF-CAWASENDSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-4-13(12-6-5-9-16-10-12)14(17-3)8-7-11(2)15/h4-10H,1-3H3/b11-7+,13-4+,14-8+.
What are the key properties of 3-[(2E,4E,6E)-7-chloro-4-methoxyocta-2,4,6-trien-3-yl]pyridine?
3-[(2E,4E,6E)-7-chloro-4-methoxyocta-2,4,6-trien-3-yl]pyridine has a molecular weight of 249.74 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E,6E)-7-chloro-4-methoxyocta-2,4,6-trien-3-yl]pyridine is sourced from PubChem (CID 142369519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).