6-(2,3-difluoro-4-octoxyphenyl)-2-heptylquinoline

C30H39F2NO — CID 101044342

IUPAC6-(2,3-difluoro-4-octoxyphenyl)-2-heptylquinoline
SMILESCCCCCCCCOc1ccc(-c2ccc3nc(CCCCCCC)ccc3c2)c(F)c1F
InChIInChI=1S/C30H39F2NO/c1-3-5-7-9-11-13-21-34-28-20-18-26(29(31)30(28)32)23-16-19-27-24(22-23)15-17-25(33-27)14-12-10-8-6-4-2/h15-20,22H,3-14,21H2,1-2H3
InChIKeyDSIPSPHNVMBOBJ-UHFFFAOYSA-N
MW467.64 g/mol
LogP9.43
Rot. Bonds15

About 6-(2,3-difluoro-4-octoxyphenyl)-2-heptylquinoline

6-(2,3-difluoro-4-octoxyphenyl)-2-heptylquinoline (PubChem CID 101044342) has the molecular formula C30H39F2NO and a molecular weight of 467.64 g/mol. Its IUPAC name is 6-(2,3-difluoro-4-octoxyphenyl)-2-heptylquinoline.

Molecular Properties

Compound Name6-(2,3-difluoro-4-octoxyphenyl)-2-heptylquinoline
PubChem CID101044342
Molecular FormulaC30H39F2NO
Molecular Weight467.64 g/mol
Exact Mass467.30
IUPAC Name6-(2,3-difluoro-4-octoxyphenyl)-2-heptylquinoline
SMILESCCCCCCCCOc1ccc(-c2ccc3nc(CCCCCCC)ccc3c2)c(F)c1F
InChIInChI=1S/C30H39F2NO/c1-3-5-7-9-11-13-21-34-28-20-18-26(29(31)30(28)32)23-16-19-27-24(22-23)15-17-25(33-27)14-12-10-8-6-4-2/h15-20,22H,3-14,21H2,1-2H3
InChIKeyDSIPSPHNVMBOBJ-UHFFFAOYSA-N
XLogP9.43
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(2,3-difluoro-4-octoxyphenyl)-2-heptylquinoline 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

1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
CID 121369863
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene
CID 121369845
2-(2,3-difluoro-4-octylphenyl)-6-octoxynaphthalene
CID 54385992
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-difluoro-4-octoxyphenyl)-2-heptylquinoline?
The IUPAC name of 6-(2,3-difluoro-4-octoxyphenyl)-2-heptylquinoline (CID 101044342) is 6-(2,3-difluoro-4-octoxyphenyl)-2-heptylquinoline.
What is the SMILES notation for 6-(2,3-difluoro-4-octoxyphenyl)-2-heptylquinoline?
The canonical SMILES for 6-(2,3-difluoro-4-octoxyphenyl)-2-heptylquinoline is CCCCCCCCOc1ccc(-c2ccc3nc(CCCCCCC)ccc3c2)c(F)c1F.
What is the InChIKey of 6-(2,3-difluoro-4-octoxyphenyl)-2-heptylquinoline?
The InChIKey is DSIPSPHNVMBOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2NO/c1-3-5-7-9-11-13-21-34-28-20-18-26(29(31)30(28)32)23-16-19-27-24(22-23)15-17-25(33-27)14-12-10-8-6-4-2/h15-20,22H,3-14,21H2,1-2H3.
What are the key properties of 6-(2,3-difluoro-4-octoxyphenyl)-2-heptylquinoline?
6-(2,3-difluoro-4-octoxyphenyl)-2-heptylquinoline has a molecular weight of 467.64 g/mol, XLogP of 9.43, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-difluoro-4-octoxyphenyl)-2-heptylquinoline is sourced from PubChem (CID 101044342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).