1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol

C33H32F4O3 — CID 122542539

IUPAC1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol
SMILESOC(CCCCOc1ccc(-c2ccc(F)cc2)c(F)c1)CCCCOc1ccc(-c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C33H32F4O3/c34-25-11-7-23(8-12-25)30-17-15-28(21-32(30)36)39-19-3-1-5-27(38)6-2-4-20-40-29-16-18-31(33(37)22-29)24-9-13-26(35)14-10-24/h7-18,21-22,27,38H,1-6,19-20H2
InChIKeyLCRDWCCOQCXZIL-UHFFFAOYSA-N
MW552.61 g/mol
LogP8.74
Rot. Bonds14

About 1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol

1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol (PubChem CID 122542539) has the molecular formula C33H32F4O3 and a molecular weight of 552.61 g/mol. Its IUPAC name is 1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol.

Molecular Properties

Compound Name1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol
PubChem CID122542539
Molecular FormulaC33H32F4O3
Molecular Weight552.61 g/mol
Exact Mass552.23
IUPAC Name1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol
SMILESOC(CCCCOc1ccc(-c2ccc(F)cc2)c(F)c1)CCCCOc1ccc(-c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C33H32F4O3/c34-25-11-7-23(8-12-25)30-17-15-28(21-32(30)36)39-19-3-1-5-27(38)6-2-4-20-40-29-16-18-31(33(37)22-29)24-9-13-26(35)14-10-24/h7-18,21-22,27,38H,1-6,19-20H2
InChIKeyLCRDWCCOQCXZIL-UHFFFAOYSA-N
XLogP8.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol 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-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene
CID 122542657
2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene
CID 118260681
(2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid
CID 94036766
1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
CID 59583290
4-[4-[8-[4-(4-cyanophenyl)-3-fluorophenoxy]octyl]-2-fluorophenyl]benzonitrile;2-fluoro-4-[4-[3-fluoro-4-(4-fluorophenyl)phenoxy]butyl]-1-(4-fluorophenyl)benzene;2-fluoro-4-[6-[3-fluoro-4-(4-fluorophenyl)phenoxy]hexyl]-1-(4-fluorophenyl)benzene
CID 159057250
2-fluoro-4-[9-[5-fluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]oxy-5-methylnonoxy]-1-(4-fluorophenyl)benzene
CID 145151861
2-fluoro-1-(4-fluorophenyl)-4-methoxybenzene
CID 46312221
2-(4-decoxy-2-fluorophenyl)dodecan-5-ol
CID 173372389
2-fluoro-4-pentoxy-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 67797398
2-[4-(4-fluorophenyl)-3-methylphenoxy]ethanamine
CID 163407569
4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene
CID 54231348
3-[4-(4-fluorophenyl)phenoxy]propan-1-ol
CID 54464679

Frequently Asked Questions

What is the IUPAC name of 1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol?
The IUPAC name of 1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol (CID 122542539) is 1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol.
What is the SMILES notation for 1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol?
The canonical SMILES for 1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol is OC(CCCCOc1ccc(-c2ccc(F)cc2)c(F)c1)CCCCOc1ccc(-c2ccc(F)cc2)c(F)c1.
What is the InChIKey of 1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol?
The InChIKey is LCRDWCCOQCXZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4O3/c34-25-11-7-23(8-12-25)30-17-15-28(21-32(30)36)39-19-3-1-5-27(38)6-2-4-20-40-29-16-18-31(33(37)22-29)24-9-13-26(35)14-10-24/h7-18,21-22,27,38H,1-6,19-20H2.
What are the key properties of 1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol?
1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol has a molecular weight of 552.61 g/mol, XLogP of 8.74, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol is sourced from PubChem (CID 122542539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).