2-[4-(7-cyclopentylheptoxy)phenyl]-6-octylquinoline

C35H49NO — CID 19083556

IUPAC2-[4-(7-cyclopentylheptoxy)phenyl]-6-octylquinoline
SMILESCCCCCCCCc1ccc2nc(-c3ccc(OCCCCCCCC4CCCC4)cc3)ccc2c1
InChIInChI=1S/C35H49NO/c1-2-3-4-5-7-11-18-30-19-25-35-32(28-30)22-26-34(36-35)31-20-23-33(24-21-31)37-27-14-9-6-8-10-15-29-16-12-13-17-29/h19-26,28-29H,2-18,27H2,1H3
InChIKeyHIEBKGAPNCJQHP-UHFFFAOYSA-N
MW499.78 g/mol
LogP10.71
Rot. Bonds17

About 2-[4-(7-cyclopentylheptoxy)phenyl]-6-octylquinoline

2-[4-(7-cyclopentylheptoxy)phenyl]-6-octylquinoline (PubChem CID 19083556) has the molecular formula C35H49NO and a molecular weight of 499.78 g/mol. Its IUPAC name is 2-[4-(7-cyclopentylheptoxy)phenyl]-6-octylquinoline.

Molecular Properties

Compound Name2-[4-(7-cyclopentylheptoxy)phenyl]-6-octylquinoline
PubChem CID19083556
Molecular FormulaC35H49NO
Molecular Weight499.78 g/mol
Exact Mass499.38
IUPAC Name2-[4-(7-cyclopentylheptoxy)phenyl]-6-octylquinoline
SMILESCCCCCCCCc1ccc2nc(-c3ccc(OCCCCCCCC4CCCC4)cc3)ccc2c1
InChIInChI=1S/C35H49NO/c1-2-3-4-5-7-11-18-30-19-25-35-32(28-30)22-26-34(36-35)31-20-23-33(24-21-31)37-27-14-9-6-8-10-15-29-16-12-13-17-29/h19-26,28-29H,2-18,27H2,1H3
InChIKeyHIEBKGAPNCJQHP-UHFFFAOYSA-N
XLogP10.71
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.78
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(7-cyclopentylheptoxy)phenyl]-6-octylquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-decoxyphenyl)-6-octylquinoline
CID 67893738
2-[4-(7-cyclopentylheptoxy)phenyl]-5-nonylpyridine
CID 19083479
2-[4-(8-cyclopentyloctoxy)phenyl]-5-octylpyridine
CID 19083523
2-[4-(7-cyclopentylheptoxy)phenyl]-5-heptylpyridine
CID 19083555
2-[4-(11-cyclopropylundecoxy)phenyl]-5-octylpyridine
CID 14474661
5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine
CID 19738977
5-[2-(4-hexylcyclohexyl)ethyl]-2-(4-pentoxyphenyl)pyridine
CID 18609207
1-[4-(5-cyclohexylpentoxy)phenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 121459288
1-(7-cyclopentylheptoxy)-3-nonylbenzene
CID 173313656
1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene
CID 173349748
1-(2-cyclohexylethyl)-4-(4-undecoxyphenyl)benzene
CID 173349817
5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine
CID 19083592

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-cyclopentylheptoxy)phenyl]-6-octylquinoline?
The IUPAC name of 2-[4-(7-cyclopentylheptoxy)phenyl]-6-octylquinoline (CID 19083556) is 2-[4-(7-cyclopentylheptoxy)phenyl]-6-octylquinoline.
What is the SMILES notation for 2-[4-(7-cyclopentylheptoxy)phenyl]-6-octylquinoline?
The canonical SMILES for 2-[4-(7-cyclopentylheptoxy)phenyl]-6-octylquinoline is CCCCCCCCc1ccc2nc(-c3ccc(OCCCCCCCC4CCCC4)cc3)ccc2c1.
What is the InChIKey of 2-[4-(7-cyclopentylheptoxy)phenyl]-6-octylquinoline?
The InChIKey is HIEBKGAPNCJQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO/c1-2-3-4-5-7-11-18-30-19-25-35-32(28-30)22-26-34(36-35)31-20-23-33(24-21-31)37-27-14-9-6-8-10-15-29-16-12-13-17-29/h19-26,28-29H,2-18,27H2,1H3.
What are the key properties of 2-[4-(7-cyclopentylheptoxy)phenyl]-6-octylquinoline?
2-[4-(7-cyclopentylheptoxy)phenyl]-6-octylquinoline has a molecular weight of 499.78 g/mol, XLogP of 10.71, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-cyclopentylheptoxy)phenyl]-6-octylquinoline is sourced from PubChem (CID 19083556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).