7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol

C31H38F2O2 — CID 91403300

IUPAC7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCCCCO)cc3)c(F)c2F)cc1
InChIInChI=1S/C31H38F2O2/c1-2-3-4-8-11-24-12-14-25(15-13-24)28-20-21-29(31(33)30(28)32)26-16-18-27(19-17-26)35-23-10-7-5-6-9-22-34/h12-21,34H,2-11,22-23H2,1H3
InChIKeyASYNJJXKXDWVHI-UHFFFAOYSA-N
MW480.64 g/mol
LogP8.74
Rot. Bonds15

About 7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol

7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol (PubChem CID 91403300) has the molecular formula C31H38F2O2 and a molecular weight of 480.64 g/mol. Its IUPAC name is 7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol.

Molecular Properties

Compound Name7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol
PubChem CID91403300
Molecular FormulaC31H38F2O2
Molecular Weight480.64 g/mol
Exact Mass480.28
IUPAC Name7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCCCCO)cc3)c(F)c2F)cc1
InChIInChI=1S/C31H38F2O2/c1-2-3-4-8-11-24-12-14-25(15-13-24)28-20-21-29(31(33)30(28)32)26-16-18-27(19-17-26)35-23-10-7-5-6-9-22-34/h12-21,34H,2-11,22-23H2,1H3
InChIKeyASYNJJXKXDWVHI-UHFFFAOYSA-N
XLogP8.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 19107873
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
5-(4-butylphenoxy)pentan-1-ol
CID 113322723
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
CID 19771458
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
1-[4-(5-cyclohexylpentoxy)phenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 121459288
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
2,3-difluoro-1-[4-(methoxymethyl)phenyl]-4-(4-octoxyphenyl)benzene
CID 59928905

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol?
The IUPAC name of 7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol (CID 91403300) is 7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol.
What is the SMILES notation for 7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol?
The canonical SMILES for 7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol is CCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCCCCO)cc3)c(F)c2F)cc1.
What is the InChIKey of 7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol?
The InChIKey is ASYNJJXKXDWVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2O2/c1-2-3-4-8-11-24-12-14-25(15-13-24)28-20-21-29(31(33)30(28)32)26-16-18-27(19-17-26)35-23-10-7-5-6-9-22-34/h12-21,34H,2-11,22-23H2,1H3.
What are the key properties of 7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol?
7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol has a molecular weight of 480.64 g/mol, XLogP of 8.74, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol is sourced from PubChem (CID 91403300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).