1-(4-octadecoxyphenyl)-2H-quinoline

C33H49NO — CID 141383643

IUPAC1-(4-octadecoxyphenyl)-2H-quinoline
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(N2CC=Cc3ccccc32)cc1
InChIInChI=1S/C33H49NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-35-32-26-24-31(25-27-32)34-28-20-22-30-21-17-18-23-33(30)34/h17-18,20-27H,2-16,19,28-29H2,1H3
InChIKeyUHIVXTCULZNBQJ-UHFFFAOYSA-N
MW475.76 g/mol
LogP10.49
Rot. Bonds19

About 1-(4-octadecoxyphenyl)-2H-quinoline

1-(4-octadecoxyphenyl)-2H-quinoline (PubChem CID 141383643) has the molecular formula C33H49NO and a molecular weight of 475.76 g/mol. Its IUPAC name is 1-(4-octadecoxyphenyl)-2H-quinoline.

Molecular Properties

Compound Name1-(4-octadecoxyphenyl)-2H-quinoline
PubChem CID141383643
Molecular FormulaC33H49NO
Molecular Weight475.76 g/mol
Exact Mass475.38
IUPAC Name1-(4-octadecoxyphenyl)-2H-quinoline
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(N2CC=Cc3ccccc32)cc1
InChIInChI=1S/C33H49NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-35-32-26-24-31(25-27-32)34-28-20-22-30-21-17-18-23-33(30)34/h17-18,20-27H,2-16,19,28-29H2,1H3
InChIKeyUHIVXTCULZNBQJ-UHFFFAOYSA-N
XLogP10.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.76
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-decoxyphenyl)methyl]-2H-quinoline
CID 141407473
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
10-(4-octoxyphenyl)phenoxazine
CID 58274116
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
pentoxybenzene;undecane
CID 174778179
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1,4-dipentoxybenzene
CID 18314717
1-pentoxy-4-phenylbenzene
CID 7021155
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
4-(4-heptoxyphenyl)benzenethiol
CID 70387971

Frequently Asked Questions

What is the IUPAC name of 1-(4-octadecoxyphenyl)-2H-quinoline?
The IUPAC name of 1-(4-octadecoxyphenyl)-2H-quinoline (CID 141383643) is 1-(4-octadecoxyphenyl)-2H-quinoline.
What is the SMILES notation for 1-(4-octadecoxyphenyl)-2H-quinoline?
The canonical SMILES for 1-(4-octadecoxyphenyl)-2H-quinoline is CCCCCCCCCCCCCCCCCCOc1ccc(N2CC=Cc3ccccc32)cc1.
What is the InChIKey of 1-(4-octadecoxyphenyl)-2H-quinoline?
The InChIKey is UHIVXTCULZNBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-35-32-26-24-31(25-27-32)34-28-20-22-30-21-17-18-23-33(30)34/h17-18,20-27H,2-16,19,28-29H2,1H3.
What are the key properties of 1-(4-octadecoxyphenyl)-2H-quinoline?
1-(4-octadecoxyphenyl)-2H-quinoline has a molecular weight of 475.76 g/mol, XLogP of 10.49, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-octadecoxyphenyl)-2H-quinoline is sourced from PubChem (CID 141383643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).