1,8-difluoro-6-(4-pentylphenyl)naphthalen-2-ol

C21H20F2O — CID 139849886

IUPAC1,8-difluoro-6-(4-pentylphenyl)naphthalen-2-ol
SMILESCCCCCc1ccc(-c2cc(F)c3c(F)c(O)ccc3c2)cc1
InChIInChI=1S/C21H20F2O/c1-2-3-4-5-14-6-8-15(9-7-14)17-12-16-10-11-19(24)21(23)20(16)18(22)13-17/h6-13,24H,2-5H2,1H3
InChIKeyGZDJDWXZCSETCB-UHFFFAOYSA-N
MW326.39 g/mol
LogP6.22
Rot. Bonds5

About 1,8-difluoro-6-(4-pentylphenyl)naphthalen-2-ol

1,8-difluoro-6-(4-pentylphenyl)naphthalen-2-ol (PubChem CID 139849886) has the molecular formula C21H20F2O and a molecular weight of 326.39 g/mol. Its IUPAC name is 1,8-difluoro-6-(4-pentylphenyl)naphthalen-2-ol.

Molecular Properties

Compound Name1,8-difluoro-6-(4-pentylphenyl)naphthalen-2-ol
PubChem CID139849886
Molecular FormulaC21H20F2O
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name1,8-difluoro-6-(4-pentylphenyl)naphthalen-2-ol
SMILESCCCCCc1ccc(-c2cc(F)c3c(F)c(O)ccc3c2)cc1
InChIInChI=1S/C21H20F2O/c1-2-3-4-5-14-6-8-15(9-7-14)17-12-16-10-11-19(24)21(23)20(16)18(22)13-17/h6-13,24H,2-5H2,1H3
InChIKeyGZDJDWXZCSETCB-UHFFFAOYSA-N
XLogP6.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.39
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(4-butylphenyl)-1,8-difluoronaphthalen-2-ol
CID 139849914
6-(4-butyl-2,6-difluorophenyl)-1,8-difluoronaphthalen-2-ol
CID 139849915
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
2-[2,6-difluoro-4-(4-pentylphenyl)phenyl]ethanol
CID 18552265
1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855963
1,2-difluoro-6-(4-hexylphenyl)naphthalene
CID 139846673
5-[4-[4-(4-butylphenyl)phenyl]phenyl]-1,2,3-trifluorobenzene;5-[4-[4-(4-ethylphenyl)phenyl]phenyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[4-[4-(4-pentylphenyl)phenyl]phenyl]benzene;1,2,3-trifluoro-5-[4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 157287017
2,5-difluoro-4-[4-(4-octylphenyl)phenyl]phenol
CID 54446748
2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenol
CID 139457352
6-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-1,8-difluoronaphthalen-2-ol
CID 139849979
2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 67842427
1,3-difluoro-5-(4-hexylphenyl)benzene
CID 130468309

Frequently Asked Questions

What is the IUPAC name of 1,8-difluoro-6-(4-pentylphenyl)naphthalen-2-ol?
The IUPAC name of 1,8-difluoro-6-(4-pentylphenyl)naphthalen-2-ol (CID 139849886) is 1,8-difluoro-6-(4-pentylphenyl)naphthalen-2-ol.
What is the SMILES notation for 1,8-difluoro-6-(4-pentylphenyl)naphthalen-2-ol?
The canonical SMILES for 1,8-difluoro-6-(4-pentylphenyl)naphthalen-2-ol is CCCCCc1ccc(-c2cc(F)c3c(F)c(O)ccc3c2)cc1.
What is the InChIKey of 1,8-difluoro-6-(4-pentylphenyl)naphthalen-2-ol?
The InChIKey is GZDJDWXZCSETCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2O/c1-2-3-4-5-14-6-8-15(9-7-14)17-12-16-10-11-19(24)21(23)20(16)18(22)13-17/h6-13,24H,2-5H2,1H3.
What are the key properties of 1,8-difluoro-6-(4-pentylphenyl)naphthalen-2-ol?
1,8-difluoro-6-(4-pentylphenyl)naphthalen-2-ol has a molecular weight of 326.39 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-difluoro-6-(4-pentylphenyl)naphthalen-2-ol is sourced from PubChem (CID 139849886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).