2-[(3E,5Z)-4-[(Z)-2-(2-methylphenyl)ethenyl]hepta-1,3,5-trien-2-yl]pyridine

C21H21N — CID 142200200

IUPAC2-[(3E,5Z)-4-[(Z)-2-(2-methylphenyl)ethenyl]hepta-1,3,5-trien-2-yl]pyridine
SMILESC=C(/C=C(\C=C/C)/C=C\c1ccccc1C)c1ccccn1
InChIInChI=1S/C21H21N/c1-4-9-19(13-14-20-11-6-5-10-17(20)2)16-18(3)21-12-7-8-15-22-21/h4-16H,3H2,1-2H3/b9-4-,14-13-,19-16+
InChIKeyDISHYOWXPWGNSK-NHLHIMBXSA-N
MW287.41 g/mol
LogP5.62
Rot. Bonds5

About 2-[(3E,5Z)-4-[(Z)-2-(2-methylphenyl)ethenyl]hepta-1,3,5-trien-2-yl]pyridine

2-[(3E,5Z)-4-[(Z)-2-(2-methylphenyl)ethenyl]hepta-1,3,5-trien-2-yl]pyridine (PubChem CID 142200200) has the molecular formula C21H21N and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[(3E,5Z)-4-[(Z)-2-(2-methylphenyl)ethenyl]hepta-1,3,5-trien-2-yl]pyridine.

Molecular Properties

Compound Name2-[(3E,5Z)-4-[(Z)-2-(2-methylphenyl)ethenyl]hepta-1,3,5-trien-2-yl]pyridine
PubChem CID142200200
Molecular FormulaC21H21N
Molecular Weight287.41 g/mol
Exact Mass287.17
IUPAC Name2-[(3E,5Z)-4-[(Z)-2-(2-methylphenyl)ethenyl]hepta-1,3,5-trien-2-yl]pyridine
SMILESC=C(/C=C(\C=C/C)/C=C\c1ccccc1C)c1ccccn1
InChIInChI=1S/C21H21N/c1-4-9-19(13-14-20-11-6-5-10-17(20)2)16-18(3)21-12-7-8-15-22-21/h4-16H,3H2,1-2H3/b9-4-,14-13-,19-16+
InChIKeyDISHYOWXPWGNSK-NHLHIMBXSA-N
XLogP5.62
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.41
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]pyridine
CID 139420658
2-methylprop-1-ene;1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 144743897
2-[(3Z,5E)-4-methyl-6-phenylhepta-1,3,5-trien-2-yl]pyridine
CID 142986451
ethane;1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 145388668
ethane;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-pyridin-2-ylpyridine
CID 142487989
2-[5-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]phenyl]pyridine
CID 102107800
ethane;(Z)-N-[(Z)-prop-1-enyl]-1-pyridin-2-ylbut-2-en-1-imine
CID 142201812
dimethyl-[(E)-2-(2-methylphenyl)ethenyl]-pyridin-2-ylsilane
CID 102243206
ethane;2-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine
CID 145320713
2-[(3Z)-penta-1,3-dien-3-yl]pyridine
CID 147592446
trimethyl(1-pyridin-2-ylethenoxy)silane
CID 13033707
(1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one
CID 11814409

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-4-[(Z)-2-(2-methylphenyl)ethenyl]hepta-1,3,5-trien-2-yl]pyridine?
The IUPAC name of 2-[(3E,5Z)-4-[(Z)-2-(2-methylphenyl)ethenyl]hepta-1,3,5-trien-2-yl]pyridine (CID 142200200) is 2-[(3E,5Z)-4-[(Z)-2-(2-methylphenyl)ethenyl]hepta-1,3,5-trien-2-yl]pyridine.
What is the SMILES notation for 2-[(3E,5Z)-4-[(Z)-2-(2-methylphenyl)ethenyl]hepta-1,3,5-trien-2-yl]pyridine?
The canonical SMILES for 2-[(3E,5Z)-4-[(Z)-2-(2-methylphenyl)ethenyl]hepta-1,3,5-trien-2-yl]pyridine is C=C(/C=C(\C=C/C)/C=C\c1ccccc1C)c1ccccn1.
What is the InChIKey of 2-[(3E,5Z)-4-[(Z)-2-(2-methylphenyl)ethenyl]hepta-1,3,5-trien-2-yl]pyridine?
The InChIKey is DISHYOWXPWGNSK-NHLHIMBXSA-N. The full InChI is InChI=1S/C21H21N/c1-4-9-19(13-14-20-11-6-5-10-17(20)2)16-18(3)21-12-7-8-15-22-21/h4-16H,3H2,1-2H3/b9-4-,14-13-,19-16+.
What are the key properties of 2-[(3E,5Z)-4-[(Z)-2-(2-methylphenyl)ethenyl]hepta-1,3,5-trien-2-yl]pyridine?
2-[(3E,5Z)-4-[(Z)-2-(2-methylphenyl)ethenyl]hepta-1,3,5-trien-2-yl]pyridine has a molecular weight of 287.41 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-4-[(Z)-2-(2-methylphenyl)ethenyl]hepta-1,3,5-trien-2-yl]pyridine is sourced from PubChem (CID 142200200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).