4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine

C36H48N2O2 — CID 640282

IUPAC4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine
SMILESCCCCCCCCOc1cc(/C=C/c2ccncc2)c(OCCCCCCCC)cc1/C=C/c1ccncc1
InChIInChI=1S/C36H48N2O2/c1-3-5-7-9-11-13-27-39-35-29-34(18-16-32-21-25-38-26-22-32)36(40-28-14-12-10-8-6-4-2)30-33(35)17-15-31-19-23-37-24-20-31/h15-26,29-30H,3-14,27-28H2,1-2H3/b17-15+,18-16+
InChIKeyPSDDJFPLRRFLHP-YTEMWHBBSA-N
MW540.79 g/mol
LogP10.30
Rot. Bonds20

About 4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine

4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine (PubChem CID 640282) has the molecular formula C36H48N2O2 and a molecular weight of 540.79 g/mol. Its IUPAC name is 4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine.

Molecular Properties

Compound Name4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine
PubChem CID640282
Molecular FormulaC36H48N2O2
Molecular Weight540.79 g/mol
Exact Mass540.37
IUPAC Name4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine
SMILESCCCCCCCCOc1cc(/C=C/c2ccncc2)c(OCCCCCCCC)cc1/C=C/c1ccncc1
InChIInChI=1S/C36H48N2O2/c1-3-5-7-9-11-13-27-39-35-29-34(18-16-32-21-25-38-26-22-32)36(40-28-14-12-10-8-6-4-2)30-33(35)17-15-31-19-23-37-24-20-31/h15-26,29-30H,3-14,27-28H2,1-2H3/b17-15+,18-16+
InChIKeyPSDDJFPLRRFLHP-YTEMWHBBSA-N
XLogP10.30
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-Methyl-3-(piperidin-4-yl)phenoxymethyl]pyridine
CID 25263319
2-{[2-(2-Phenylethyl)phenoxy]methyl}pyridine
CID 11973809
5-(4-Phenoxybutoxy)isoquinoline
CID 45271233
4-(4-Butoxy-phenyl)-pyridine
CID 11322127
3-(3-Methoxybenzylidene)anabaseine
CID 11637689
3-(4-Butoxy-phenyl)-pyridine
CID 11817019
2-{3-[3-(4-Methoxy-tetrahydro-pyran-4-yl)-phenoxy]-prop-1-ynyl}-pyridine (0.1 hydrate)
CID 14985911
4-(3-Methoxyphenyl)-2-methyl-7-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine
CID 15983578
N,N-diethyl-3-(8-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yloxy)propan-1-amine
CID 15983840
5-(Benzyloxy)-3,3'-bipyridine
CID 42628229
4-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-(2-methoxy-phenyl)-ethyl]-pyridine
CID 44282073
4-[(R)-2-(3-cyclopentyloxy-4-methoxy-phenyl)-2-pyridin-4-yl-ethyl]-pyridine
CID 44282464

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine?
The IUPAC name of 4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine (CID 640282) is 4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine.
What is the SMILES notation for 4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine?
The canonical SMILES for 4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine is CCCCCCCCOc1cc(/C=C/c2ccncc2)c(OCCCCCCCC)cc1/C=C/c1ccncc1.
What is the InChIKey of 4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine?
The InChIKey is PSDDJFPLRRFLHP-YTEMWHBBSA-N. The full InChI is InChI=1S/C36H48N2O2/c1-3-5-7-9-11-13-27-39-35-29-34(18-16-32-21-25-38-26-22-32)36(40-28-14-12-10-8-6-4-2)30-33(35)17-15-31-19-23-37-24-20-31/h15-26,29-30H,3-14,27-28H2,1-2H3/b17-15+,18-16+.
What are the key properties of 4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine?
4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine has a molecular weight of 540.79 g/mol, XLogP of 10.30, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine is sourced from PubChem (CID 640282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).