[2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate

C29H38F2O2 — CID 67940012

IUPAC[2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate
SMILESCCCCCCCCC1CCC(C(=O)Oc2ccc(CCc3ccc(F)cc3)cc2F)CC1
InChIInChI=1S/C29H38F2O2/c1-2-3-4-5-6-7-8-22-11-16-25(17-12-22)29(32)33-28-20-15-24(21-27(28)31)10-9-23-13-18-26(30)19-14-23/h13-15,18-22,25H,2-12,16-17H2,1H3
InChIKeyORSJDZALQIGGAF-UHFFFAOYSA-N
MW456.62 g/mol
LogP8.21
Rot. Bonds12

About [2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate

[2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate (PubChem CID 67940012) has the molecular formula C29H38F2O2 and a molecular weight of 456.62 g/mol. Its IUPAC name is [2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate
PubChem CID67940012
Molecular FormulaC29H38F2O2
Molecular Weight456.62 g/mol
Exact Mass456.28
IUPAC Name[2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate
SMILESCCCCCCCCC1CCC(C(=O)Oc2ccc(CCc3ccc(F)cc3)cc2F)CC1
InChIInChI=1S/C29H38F2O2/c1-2-3-4-5-6-7-8-22-11-16-25(17-12-22)29(32)33-28-20-15-24(21-27(28)31)10-9-23-13-18-26(30)19-14-23/h13-15,18-22,25H,2-12,16-17H2,1H3
InChIKeyORSJDZALQIGGAF-UHFFFAOYSA-N
XLogP8.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate 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

[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 54337985
[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 20726274
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
(4-but-3-enyl-2-fluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139867790
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
CID 19103628
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
(2-fluoro-4-pentylphenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate
CID 18649979
2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19008189
[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 22085471

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate?
The IUPAC name of [2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate (CID 67940012) is [2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate?
The canonical SMILES for [2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate is CCCCCCCCC1CCC(C(=O)Oc2ccc(CCc3ccc(F)cc3)cc2F)CC1.
What is the InChIKey of [2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate?
The InChIKey is ORSJDZALQIGGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2O2/c1-2-3-4-5-6-7-8-22-11-16-25(17-12-22)29(32)33-28-20-15-24(21-27(28)31)10-9-23-13-18-26(30)19-14-23/h13-15,18-22,25H,2-12,16-17H2,1H3.
What are the key properties of [2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate?
[2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate has a molecular weight of 456.62 g/mol, XLogP of 8.21, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate is sourced from PubChem (CID 67940012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).