2-[(E)-2-[2-(2,4-dioctoxyphenyl)phenyl]ethenyl]quinoline

C39H49NO2 — CID 141071278

IUPAC2-[(E)-2-[2-(2,4-dioctoxyphenyl)phenyl]ethenyl]quinoline
SMILESCCCCCCCCOc1ccc(-c2ccccc2/C=C/c2ccc3ccccc3n2)c(OCCCCCCCC)c1
InChIInChI=1S/C39H49NO2/c1-3-5-7-9-11-17-29-41-35-27-28-37(39(31-35)42-30-18-12-10-8-6-4-2)36-21-15-13-19-32(36)23-25-34-26-24-33-20-14-16-22-38(33)40-34/h13-16,19-28,31H,3-12,17-18,29-30H2,1-2H3/b25-23+
InChIKeyYGJJNELRZVHQRU-WJTDDFOZSA-N
MW563.83 g/mol
LogP11.55
Rot. Bonds19

About 2-[(E)-2-[2-(2,4-dioctoxyphenyl)phenyl]ethenyl]quinoline

2-[(E)-2-[2-(2,4-dioctoxyphenyl)phenyl]ethenyl]quinoline (PubChem CID 141071278) has the molecular formula C39H49NO2 and a molecular weight of 563.83 g/mol. Its IUPAC name is 2-[(E)-2-[2-(2,4-dioctoxyphenyl)phenyl]ethenyl]quinoline.

Molecular Properties

Compound Name2-[(E)-2-[2-(2,4-dioctoxyphenyl)phenyl]ethenyl]quinoline
PubChem CID141071278
Molecular FormulaC39H49NO2
Molecular Weight563.83 g/mol
Exact Mass563.38
IUPAC Name2-[(E)-2-[2-(2,4-dioctoxyphenyl)phenyl]ethenyl]quinoline
SMILESCCCCCCCCOc1ccc(-c2ccccc2/C=C/c2ccc3ccccc3n2)c(OCCCCCCCC)c1
InChIInChI=1S/C39H49NO2/c1-3-5-7-9-11-17-29-41-35-27-28-37(39(31-35)42-30-18-12-10-8-6-4-2)36-21-15-13-19-32(36)23-25-34-26-24-33-20-14-16-22-38(33)40-34/h13-16,19-28,31H,3-12,17-18,29-30H2,1-2H3/b25-23+
InChIKeyYGJJNELRZVHQRU-WJTDDFOZSA-N
XLogP11.55
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.83
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(2,4-didodecoxyphenyl)ethenyl]quinoline
CID 14070072
2-[2-(4-dodecoxyphenyl)ethenyl]quinoline
CID 54189264
5-octoxy-2-[2-[(E)-2-pyridin-2-ylethenyl]phenyl]phenol
CID 175530109
3-hexoxyacridine
CID 141299786
2-[(Z)-2-(4-dodecoxyphenyl)ethenyl]-8-hexoxyquinoline
CID 11840448
6-tridecoxyquinoline
CID 174908858
2-(2,4-dihexoxyphenyl)-1,3,5-triazine
CID 140984968
2-[(E)-2-[2-[7-(9,9-didodecyl-7-phenylfluoren-2-yl)-9,9-didodecylfluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline
CID 90394829
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
2-octadecoxytetracene-5,12-dione
CID 19812763
2-[(E)-2-[2-[9,9-dibutyl-7-(9-hexyl-9-pentyl-7-phenylfluoren-2-yl)fluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline
CID 90394830
3-butoxy-8-hexoxybenzo[f]quinoline
CID 21267338

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-(2,4-dioctoxyphenyl)phenyl]ethenyl]quinoline?
The IUPAC name of 2-[(E)-2-[2-(2,4-dioctoxyphenyl)phenyl]ethenyl]quinoline (CID 141071278) is 2-[(E)-2-[2-(2,4-dioctoxyphenyl)phenyl]ethenyl]quinoline.
What is the SMILES notation for 2-[(E)-2-[2-(2,4-dioctoxyphenyl)phenyl]ethenyl]quinoline?
The canonical SMILES for 2-[(E)-2-[2-(2,4-dioctoxyphenyl)phenyl]ethenyl]quinoline is CCCCCCCCOc1ccc(-c2ccccc2/C=C/c2ccc3ccccc3n2)c(OCCCCCCCC)c1.
What is the InChIKey of 2-[(E)-2-[2-(2,4-dioctoxyphenyl)phenyl]ethenyl]quinoline?
The InChIKey is YGJJNELRZVHQRU-WJTDDFOZSA-N. The full InChI is InChI=1S/C39H49NO2/c1-3-5-7-9-11-17-29-41-35-27-28-37(39(31-35)42-30-18-12-10-8-6-4-2)36-21-15-13-19-32(36)23-25-34-26-24-33-20-14-16-22-38(33)40-34/h13-16,19-28,31H,3-12,17-18,29-30H2,1-2H3/b25-23+.
What are the key properties of 2-[(E)-2-[2-(2,4-dioctoxyphenyl)phenyl]ethenyl]quinoline?
2-[(E)-2-[2-(2,4-dioctoxyphenyl)phenyl]ethenyl]quinoline has a molecular weight of 563.83 g/mol, XLogP of 11.55, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-(2,4-dioctoxyphenyl)phenyl]ethenyl]quinoline is sourced from PubChem (CID 141071278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).