2-[(E)-2-(2,4-didodecoxyphenyl)ethenyl]quinoline

C41H61NO2 — CID 14070072

IUPAC2-[(E)-2-(2,4-didodecoxyphenyl)ethenyl]quinoline
SMILESCCCCCCCCCCCCOc1ccc(/C=C/c2ccc3ccccc3n2)c(OCCCCCCCCCCCC)c1
InChIInChI=1S/C41H61NO2/c1-3-5-7-9-11-13-15-17-19-23-33-43-39-32-29-37(28-31-38-30-27-36-25-21-22-26-40(36)42-38)41(35-39)44-34-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-32,35H,3-20,23-24,33-34H2,1-2H3/b31-28+
InChIKeyAWGQLMIUONLCMG-CCFHIKDMSA-N
MW599.94 g/mol
LogP13.00
Rot. Bonds26

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

2-[(E)-2-(2,4-didodecoxyphenyl)ethenyl]quinoline (PubChem CID 14070072) has the molecular formula C41H61NO2 and a molecular weight of 599.94 g/mol. Its IUPAC name is 2-[(E)-2-(2,4-didodecoxyphenyl)ethenyl]quinoline.

Molecular Properties

Compound Name2-[(E)-2-(2,4-didodecoxyphenyl)ethenyl]quinoline
PubChem CID14070072
Molecular FormulaC41H61NO2
Molecular Weight599.94 g/mol
Exact Mass599.47
IUPAC Name2-[(E)-2-(2,4-didodecoxyphenyl)ethenyl]quinoline
SMILESCCCCCCCCCCCCOc1ccc(/C=C/c2ccc3ccccc3n2)c(OCCCCCCCCCCCC)c1
InChIInChI=1S/C41H61NO2/c1-3-5-7-9-11-13-15-17-19-23-33-43-39-32-29-37(28-31-38-30-27-36-25-21-22-26-40(36)42-38)41(35-39)44-34-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-32,35H,3-20,23-24,33-34H2,1-2H3/b31-28+
InChIKeyAWGQLMIUONLCMG-CCFHIKDMSA-N
XLogP13.00
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.94
LogP ≤ 513.00
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-(2,4-dioctoxyphenyl)phenyl]ethenyl]quinoline
CID 141071278
2-[2-(4-dodecoxyphenyl)ethenyl]quinoline
CID 54189264
3-hexoxyacridine
CID 141299786
2-[(Z)-2-(4-dodecoxyphenyl)ethenyl]-8-hexoxyquinoline
CID 11840448
6-tridecoxyquinoline
CID 174908858
3-heptoxy-8-hexoxybenzo[f]quinoline
CID 21267303
3-butoxy-8-hexoxybenzo[f]quinoline
CID 21267338
3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide
CID 177489664
1,6-dipentoxynaphthalene
CID 22144299
1-decoxyacridine
CID 159660851
11,34-dihexoxy-49,50,53,58,61,64-hexazatridecacyclo[39.5.3.318,24.25,8.214,17.228,31.237,40.14,47.19,13.132,36.044,48.127,56.021,57]tetrahexaconta-1(47),2,4(50),5(63),6,8(62),9,11,13(61),14(60),15,17(59),18(58),19,21(57),22,24(56),25,27(64),28,30,32(53),33,35,37,39,41(49),42,44(48),45,51,54-dotriacontaene
CID 101466175
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,4-didodecoxyphenyl)ethenyl]quinoline?
The IUPAC name of 2-[(E)-2-(2,4-didodecoxyphenyl)ethenyl]quinoline (CID 14070072) is 2-[(E)-2-(2,4-didodecoxyphenyl)ethenyl]quinoline.
What is the SMILES notation for 2-[(E)-2-(2,4-didodecoxyphenyl)ethenyl]quinoline?
The canonical SMILES for 2-[(E)-2-(2,4-didodecoxyphenyl)ethenyl]quinoline is CCCCCCCCCCCCOc1ccc(/C=C/c2ccc3ccccc3n2)c(OCCCCCCCCCCCC)c1.
What is the InChIKey of 2-[(E)-2-(2,4-didodecoxyphenyl)ethenyl]quinoline?
The InChIKey is AWGQLMIUONLCMG-CCFHIKDMSA-N. The full InChI is InChI=1S/C41H61NO2/c1-3-5-7-9-11-13-15-17-19-23-33-43-39-32-29-37(28-31-38-30-27-36-25-21-22-26-40(36)42-38)41(35-39)44-34-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-32,35H,3-20,23-24,33-34H2,1-2H3/b31-28+.
What are the key properties of 2-[(E)-2-(2,4-didodecoxyphenyl)ethenyl]quinoline?
2-[(E)-2-(2,4-didodecoxyphenyl)ethenyl]quinoline has a molecular weight of 599.94 g/mol, XLogP of 13.00, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,4-didodecoxyphenyl)ethenyl]quinoline is sourced from PubChem (CID 14070072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).