6-[4-[2,3-difluoro-4-[4-(4-methylpentoxy)phenyl]phenyl]phenoxy]hexan-1-ol

C30H36F2O3 — CID 102130248

IUPAC6-[4-[2,3-difluoro-4-[4-(4-methylpentoxy)phenyl]phenyl]phenoxy]hexan-1-ol
SMILESCC(C)CCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCO)cc3)c(F)c2F)cc1
InChIInChI=1S/C30H36F2O3/c1-22(2)8-7-21-35-26-15-11-24(12-16-26)28-18-17-27(29(31)30(28)32)23-9-13-25(14-10-23)34-20-6-4-3-5-19-33/h9-18,22,33H,3-8,19-21H2,1-2H3
InChIKeyPYWDCKKNYXHUHP-UHFFFAOYSA-N
MW482.61 g/mol
LogP8.05
Rot. Bonds14

About 6-[4-[2,3-difluoro-4-[4-(4-methylpentoxy)phenyl]phenyl]phenoxy]hexan-1-ol

6-[4-[2,3-difluoro-4-[4-(4-methylpentoxy)phenyl]phenyl]phenoxy]hexan-1-ol (PubChem CID 102130248) has the molecular formula C30H36F2O3 and a molecular weight of 482.61 g/mol. Its IUPAC name is 6-[4-[2,3-difluoro-4-[4-(4-methylpentoxy)phenyl]phenyl]phenoxy]hexan-1-ol.

Molecular Properties

Compound Name6-[4-[2,3-difluoro-4-[4-(4-methylpentoxy)phenyl]phenyl]phenoxy]hexan-1-ol
PubChem CID102130248
Molecular FormulaC30H36F2O3
Molecular Weight482.61 g/mol
Exact Mass482.26
IUPAC Name6-[4-[2,3-difluoro-4-[4-(4-methylpentoxy)phenyl]phenyl]phenoxy]hexan-1-ol
SMILESCC(C)CCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCO)cc3)c(F)c2F)cc1
InChIInChI=1S/C30H36F2O3/c1-22(2)8-7-21-35-26-15-11-24(12-16-26)28-18-17-27(29(31)30(28)32)23-9-13-25(14-10-23)34-20-6-4-3-5-19-33/h9-18,22,33H,3-8,19-21H2,1-2H3
InChIKeyPYWDCKKNYXHUHP-UHFFFAOYSA-N
XLogP8.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol
CID 91403300
11-[4-[4-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 15113939
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
4-(4-decoxyphenyl)-2,3-difluorophenol
CID 19430954
1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene
CID 101044437
4-[4-[4-(4-hydroxybutoxy)phenyl]phenoxy]butan-1-ol
CID 71340264
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene
CID 90049279
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
6-(4-propan-2-ylphenoxy)hexan-1-ol
CID 103801838
1-(4-methylpentoxy)-4-phenylbenzene
CID 19777688
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2,3-difluoro-4-[4-(4-methylpentoxy)phenyl]phenyl]phenoxy]hexan-1-ol?
The IUPAC name of 6-[4-[2,3-difluoro-4-[4-(4-methylpentoxy)phenyl]phenyl]phenoxy]hexan-1-ol (CID 102130248) is 6-[4-[2,3-difluoro-4-[4-(4-methylpentoxy)phenyl]phenyl]phenoxy]hexan-1-ol.
What is the SMILES notation for 6-[4-[2,3-difluoro-4-[4-(4-methylpentoxy)phenyl]phenyl]phenoxy]hexan-1-ol?
The canonical SMILES for 6-[4-[2,3-difluoro-4-[4-(4-methylpentoxy)phenyl]phenyl]phenoxy]hexan-1-ol is CC(C)CCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCO)cc3)c(F)c2F)cc1.
What is the InChIKey of 6-[4-[2,3-difluoro-4-[4-(4-methylpentoxy)phenyl]phenyl]phenoxy]hexan-1-ol?
The InChIKey is PYWDCKKNYXHUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2O3/c1-22(2)8-7-21-35-26-15-11-24(12-16-26)28-18-17-27(29(31)30(28)32)23-9-13-25(14-10-23)34-20-6-4-3-5-19-33/h9-18,22,33H,3-8,19-21H2,1-2H3.
What are the key properties of 6-[4-[2,3-difluoro-4-[4-(4-methylpentoxy)phenyl]phenyl]phenoxy]hexan-1-ol?
6-[4-[2,3-difluoro-4-[4-(4-methylpentoxy)phenyl]phenyl]phenoxy]hexan-1-ol has a molecular weight of 482.61 g/mol, XLogP of 8.05, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2,3-difluoro-4-[4-(4-methylpentoxy)phenyl]phenyl]phenoxy]hexan-1-ol is sourced from PubChem (CID 102130248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).