[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

C47H52F2O10 — CID 59318879

IUPAC[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
SMILESCC1(C)c2cc(OC(=O)c3ccc(OCCCCCCOCC4CO4)cc3F)ccc2-c2ccc(OC(=O)c3ccc(OCCCCCCOCC4CO4)cc3F)cc21
InChIInChI=1S/C47H52F2O10/c1-47(2)41-23-33(58-45(50)39-17-11-31(25-43(39)48)54-21-9-5-3-7-19-52-27-35-29-56-35)13-15-37(41)38-16-14-34(24-42(38)47)59-46(51)40-18-12-32(26-44(40)49)55-22-10-6-4-8-20-53-28-36-30-57-36/h11-18,23-26,35-36H,3-10,19-22,27-30H2,1-2H3
InChIKeyVBJBZMKZZVKKND-UHFFFAOYSA-N
MW814.92 g/mol
LogP9.42
Rot. Bonds24

About [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

[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 (PubChem CID 59318879) has the molecular formula C47H52F2O10 and a molecular weight of 814.92 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59318879
Molecular FormulaC47H52F2O10
Molecular Weight814.92 g/mol
Exact Mass814.35
IUPAC Name[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
SMILESCC1(C)c2cc(OC(=O)c3ccc(OCCCCCCOCC4CO4)cc3F)ccc2-c2ccc(OC(=O)c3ccc(OCCCCCCOCC4CO4)cc3F)cc21
InChIInChI=1S/C47H52F2O10/c1-47(2)41-23-33(58-45(50)39-17-11-31(25-43(39)48)54-21-9-5-3-7-19-52-27-35-29-56-35)13-15-37(41)38-16-14-34(24-42(38)47)59-46(51)40-18-12-32(26-44(40)49)55-22-10-6-4-8-20-53-28-36-30-57-36/h11-18,23-26,35-36H,3-10,19-22,27-30H2,1-2H3
InChIKeyVBJBZMKZZVKKND-UHFFFAOYSA-N
XLogP9.42
TPSA114.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.92
LogP ≤ 59.42
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 [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 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

[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586871
[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
[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 59790588
[9,9-difluoro-7-(trifluoromethoxy)fluoren-2-yl] 4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 58586898
[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate
CID 59790530
[7-(2-fluoro-4-prop-2-enoyloxybenzoyl)oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[2-methyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;bis(1-propoxypropane)
CID 158957364
[9,9-dimethyl-7-[4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoyl]oxyfluoren-2-yl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate;[9,9-dimethyl-7-[4-[(2-methyloxiran-2-yl)methoxymethoxy]benzoyl]oxyfluoren-2-yl] 4-[(2-methyloxiran-2-yl)methoxymethoxy]benzoate;[7-[4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 4-[(3-ethyloxetan-3-yl)methoxymethoxy]benzoate;[7-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-(oxiran-2-ylmethoxymethoxy)benzoate;methane;[9-methyl-7-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethoxy)benzoate;[9-methyl-7-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(oxiran-2-ylmethoxymethoxy)benzoate
CID 158656976
[4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 118121849
[7-[2-fluoro-4-[1-(oxiran-2-ylmethoxy)ethoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-(oxiran-2-ylmethoxy)ethoxy]benzoate
CID 89072714
[7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate
CID 89267574
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 58586858
[7-[3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoyloxy]-9,9-dimethylfluoren-2-yl] 3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 118027453

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(C)c2cc(OC(=O)c3ccc(OCCCCCCOCC4CO4)cc3F)ccc2-c2ccc(OC(=O)c3ccc(OCCCCCCOCC4CO4)cc3F)cc21.
What is the InChIKey of [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?
The InChIKey is VBJBZMKZZVKKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F2O10/c1-47(2)41-23-33(58-45(50)39-17-11-31(25-43(39)48)54-21-9-5-3-7-19-52-27-35-29-56-35)13-15-37(41)38-16-14-34(24-42(38)47)59-46(51)40-18-12-32(26-44(40)49)55-22-10-6-4-8-20-53-28-36-30-57-36/h11-18,23-26,35-36H,3-10,19-22,27-30H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 814.92 g/mol, XLogP of 9.42, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59318879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).