[6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate

C39H42F2O10 — CID 59601904

IUPAC[6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccc(OCCCCOCC3CO3)cc2F)c2c1C1CCC2C1)c1ccc(OCCCCOCC2CO2)cc1F
InChIInChI=1S/C39H42F2O10/c40-32-18-26(46-15-3-1-13-44-20-28-22-48-28)7-9-30(32)38(42)50-34-11-12-35(37-25-6-5-24(17-25)36(34)37)51-39(43)31-10-8-27(19-33(31)41)47-16-4-2-14-45-21-29-23-49-29/h7-12,18-19,24-25,28-29H,1-6,13-17,20-23H2
InChIKeyGPPXUCIZWWWXIM-UHFFFAOYSA-N
MW708.75 g/mol
LogP6.92
Rot. Bonds20

About [6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate

[6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate (PubChem CID 59601904) has the molecular formula C39H42F2O10 and a molecular weight of 708.75 g/mol. Its IUPAC name is [6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate.

Molecular Properties

Compound Name[6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
PubChem CID59601904
Molecular FormulaC39H42F2O10
Molecular Weight708.75 g/mol
Exact Mass708.27
IUPAC Name[6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccc(OCCCCOCC3CO3)cc2F)c2c1C1CCC2C1)c1ccc(OCCCCOCC2CO2)cc1F
InChIInChI=1S/C39H42F2O10/c40-32-18-26(46-15-3-1-13-44-20-28-22-48-28)7-9-30(32)38(42)50-34-11-12-35(37-25-6-5-24(17-25)36(34)37)51-39(43)31-10-8-27(19-33(31)41)47-16-4-2-14-45-21-29-23-49-29/h7-12,18-19,24-25,28-29H,1-6,13-17,20-23H2
InChIKeyGPPXUCIZWWWXIM-UHFFFAOYSA-N
XLogP6.92
TPSA114.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.75
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate 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

[6-[3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoyloxy]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoate
CID 59601917
[7-[2-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]benzoate
CID 59318879
[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59790588
[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate
CID 59790530
[4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 118121849
[4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]-2,3-bis(trifluoromethyl)phenyl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59791115
[9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 21044886
[9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586898
[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 58220436
[3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 101414195
(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]benzoate
CID 122500536
(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate
CID 122500759

Frequently Asked Questions

What is the IUPAC name of [6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
The IUPAC name of [6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate (CID 59601904) is [6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate.
What is the SMILES notation for [6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
The canonical SMILES for [6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate is O=C(Oc1ccc(OC(=O)c2ccc(OCCCCOCC3CO3)cc2F)c2c1C1CCC2C1)c1ccc(OCCCCOCC2CO2)cc1F.
What is the InChIKey of [6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
The InChIKey is GPPXUCIZWWWXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F2O10/c40-32-18-26(46-15-3-1-13-44-20-28-22-48-28)7-9-30(32)38(42)50-34-11-12-35(37-25-6-5-24(17-25)36(34)37)51-39(43)31-10-8-27(19-33(31)41)47-16-4-2-14-45-21-29-23-49-29/h7-12,18-19,24-25,28-29H,1-6,13-17,20-23H2.
What are the key properties of [6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate?
[6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate has a molecular weight of 708.75 g/mol, XLogP of 6.92, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate is sourced from PubChem (CID 59601904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).