2-[3-[(E)-5-(1,3-dioxolan-2-yl)pent-1-enyl]phenyl]pyridine;2-[3-[5-(1,3-dioxolan-2-yl)pentyl]phenyl]pyridine

C38H44N2O4 — CID 159204516

IUPAC2-[3-[(E)-5-(1,3-dioxolan-2-yl)pent-1-enyl]phenyl]pyridine;2-[3-[5-(1,3-dioxolan-2-yl)pentyl]phenyl]pyridine
SMILESC(=C/c1cccc(-c2ccccn2)c1)\CCCC1OCCO1.c1ccc(-c2cccc(CCCCCC3OCCO3)c2)nc1
InChIInChI=1S/C19H23NO2.C19H21NO2/c2*1(3-11-19-21-13-14-22-19)2-7-16-8-6-9-17(15-16)18-10-4-5-12-20-18/h4-6,8-10,12,15,19H,1-3,7,11,13-14H2;2,4-10,12,15,19H,1,3,11,13-14H2/b;7-2+
InChIKeyKPSAOMVUNKHAHU-IVYAOGHWSA-N
MW592.78 g/mol
LogP8.53
Rot. Bonds13

About 2-[3-[(E)-5-(1,3-dioxolan-2-yl)pent-1-enyl]phenyl]pyridine;2-[3-[5-(1,3-dioxolan-2-yl)pentyl]phenyl]pyridine

2-[3-[(E)-5-(1,3-dioxolan-2-yl)pent-1-enyl]phenyl]pyridine;2-[3-[5-(1,3-dioxolan-2-yl)pentyl]phenyl]pyridine (PubChem CID 159204516) has the molecular formula C38H44N2O4 and a molecular weight of 592.78 g/mol. Its IUPAC name is 2-[3-[(E)-5-(1,3-dioxolan-2-yl)pent-1-enyl]phenyl]pyridine;2-[3-[5-(1,3-dioxolan-2-yl)pentyl]phenyl]pyridine.

Molecular Properties

Compound Name2-[3-[(E)-5-(1,3-dioxolan-2-yl)pent-1-enyl]phenyl]pyridine;2-[3-[5-(1,3-dioxolan-2-yl)pentyl]phenyl]pyridine
PubChem CID159204516
Molecular FormulaC38H44N2O4
Molecular Weight592.78 g/mol
Exact Mass592.33
IUPAC Name2-[3-[(E)-5-(1,3-dioxolan-2-yl)pent-1-enyl]phenyl]pyridine;2-[3-[5-(1,3-dioxolan-2-yl)pentyl]phenyl]pyridine
SMILESC(=C/c1cccc(-c2ccccn2)c1)\CCCC1OCCO1.c1ccc(-c2cccc(CCCCCC3OCCO3)c2)nc1
InChIInChI=1S/C19H23NO2.C19H21NO2/c2*1(3-11-19-21-13-14-22-19)2-7-16-8-6-9-17(15-16)18-10-4-5-12-20-18/h4-6,8-10,12,15,19H,1-3,7,11,13-14H2;2,4-10,12,15,19H,1,3,11,13-14H2/b;7-2+
InChIKeyKPSAOMVUNKHAHU-IVYAOGHWSA-N
XLogP8.53
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-5-(1,3-dioxolan-2-yl)pent-1-enyl]phenyl]pyridine;2-[3-[5-(1,3-dioxolan-2-yl)pentyl]phenyl]pyridine?
The IUPAC name of 2-[3-[(E)-5-(1,3-dioxolan-2-yl)pent-1-enyl]phenyl]pyridine;2-[3-[5-(1,3-dioxolan-2-yl)pentyl]phenyl]pyridine (CID 159204516) is 2-[3-[(E)-5-(1,3-dioxolan-2-yl)pent-1-enyl]phenyl]pyridine;2-[3-[5-(1,3-dioxolan-2-yl)pentyl]phenyl]pyridine.
What is the SMILES notation for 2-[3-[(E)-5-(1,3-dioxolan-2-yl)pent-1-enyl]phenyl]pyridine;2-[3-[5-(1,3-dioxolan-2-yl)pentyl]phenyl]pyridine?
The canonical SMILES for 2-[3-[(E)-5-(1,3-dioxolan-2-yl)pent-1-enyl]phenyl]pyridine;2-[3-[5-(1,3-dioxolan-2-yl)pentyl]phenyl]pyridine is C(=C/c1cccc(-c2ccccn2)c1)\CCCC1OCCO1.c1ccc(-c2cccc(CCCCCC3OCCO3)c2)nc1.
What is the InChIKey of 2-[3-[(E)-5-(1,3-dioxolan-2-yl)pent-1-enyl]phenyl]pyridine;2-[3-[5-(1,3-dioxolan-2-yl)pentyl]phenyl]pyridine?
The InChIKey is KPSAOMVUNKHAHU-IVYAOGHWSA-N. The full InChI is InChI=1S/C19H23NO2.C19H21NO2/c2*1(3-11-19-21-13-14-22-19)2-7-16-8-6-9-17(15-16)18-10-4-5-12-20-18/h4-6,8-10,12,15,19H,1-3,7,11,13-14H2;2,4-10,12,15,19H,1,3,11,13-14H2/b;7-2+.
What are the key properties of 2-[3-[(E)-5-(1,3-dioxolan-2-yl)pent-1-enyl]phenyl]pyridine;2-[3-[5-(1,3-dioxolan-2-yl)pentyl]phenyl]pyridine?
2-[3-[(E)-5-(1,3-dioxolan-2-yl)pent-1-enyl]phenyl]pyridine;2-[3-[5-(1,3-dioxolan-2-yl)pentyl]phenyl]pyridine has a molecular weight of 592.78 g/mol, XLogP of 8.53, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-5-(1,3-dioxolan-2-yl)pent-1-enyl]phenyl]pyridine;2-[3-[5-(1,3-dioxolan-2-yl)pentyl]phenyl]pyridine is sourced from PubChem (CID 159204516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).