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

C18H17N — CID 121313286

IUPAC2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine
SMILESC=C/C(=C\C=C/C)c1cccc(-c2ccccn2)c1
InChIInChI=1S/C18H17N/c1-3-5-9-15(4-2)16-10-8-11-17(14-16)18-12-6-7-13-19-18/h3-14H,2H2,1H3/b5-3-,15-9+
InChIKeyVORLZVJHRXALAV-WURXWAMFSA-N
MW247.34 g/mol
LogP4.89
Rot. Bonds4

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

2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine (PubChem CID 121313286) has the molecular formula C18H17N and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine.

Molecular Properties

Compound Name2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine
PubChem CID121313286
Molecular FormulaC18H17N
Molecular Weight247.34 g/mol
Exact Mass247.14
IUPAC Name2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine
SMILESC=C/C(=C\C=C/C)c1cccc(-c2ccccn2)c1
InChIInChI=1S/C18H17N/c1-3-5-9-15(4-2)16-10-8-11-17(14-16)18-12-6-7-13-19-18/h3-14H,2H2,1H3/b5-3-,15-9+
InChIKeyVORLZVJHRXALAV-WURXWAMFSA-N
XLogP4.89
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine?
The IUPAC name of 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine (CID 121313286) is 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine.
What is the SMILES notation for 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine?
The canonical SMILES for 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine is C=C/C(=C\C=C/C)c1cccc(-c2ccccn2)c1.
What is the InChIKey of 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine?
The InChIKey is VORLZVJHRXALAV-WURXWAMFSA-N. The full InChI is InChI=1S/C18H17N/c1-3-5-9-15(4-2)16-10-8-11-17(14-16)18-12-6-7-13-19-18/h3-14H,2H2,1H3/b5-3-,15-9+.
What are the key properties of 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine?
2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine has a molecular weight of 247.34 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine is sourced from PubChem (CID 121313286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).