2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene

C33H42F2O — CID 161025706

IUPAC2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene
SMILESCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(CCCCCCC)c(F)c2)cc1F
InChIInChI=1S/C33H42F2O/c1-3-5-7-9-11-15-23-36-33-22-21-28(25-32(33)35)30-18-14-13-17-29(30)27-20-19-26(31(34)24-27)16-12-10-8-6-4-2/h13-14,17-22,24-25H,3-12,15-16,23H2,1-2H3
InChIKeyTYYGAECGDVZXQO-UHFFFAOYSA-N
MW492.69 g/mol
LogP10.55
Rot. Bonds16

About 2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene

2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene (PubChem CID 161025706) has the molecular formula C33H42F2O and a molecular weight of 492.69 g/mol. Its IUPAC name is 2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene.

Molecular Properties

Compound Name2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene
PubChem CID161025706
Molecular FormulaC33H42F2O
Molecular Weight492.69 g/mol
Exact Mass492.32
IUPAC Name2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene
SMILESCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(CCCCCCC)c(F)c2)cc1F
InChIInChI=1S/C33H42F2O/c1-3-5-7-9-11-15-23-36-33-22-21-28(25-32(33)35)30-18-14-13-17-29(30)27-20-19-26(31(34)24-27)16-12-10-8-6-4-2/h13-14,17-22,24-25H,3-12,15-16,23H2,1-2H3
InChIKeyTYYGAECGDVZXQO-UHFFFAOYSA-N
XLogP10.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene?
The IUPAC name of 2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene (CID 161025706) is 2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene.
What is the SMILES notation for 2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene?
The canonical SMILES for 2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene is CCCCCCCCOc1ccc(-c2ccccc2-c2ccc(CCCCCCC)c(F)c2)cc1F.
What is the InChIKey of 2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene?
The InChIKey is TYYGAECGDVZXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2O/c1-3-5-7-9-11-15-23-36-33-22-21-28(25-32(33)35)30-18-14-13-17-29(30)27-20-19-26(31(34)24-27)16-12-10-8-6-4-2/h13-14,17-22,24-25H,3-12,15-16,23H2,1-2H3.
What are the key properties of 2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene?
2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene has a molecular weight of 492.69 g/mol, XLogP of 10.55, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene is sourced from PubChem (CID 161025706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).