[7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate

C48H46F2O18 — CID 59434451

IUPAC[7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate
SMILESC=CC(=O)OCCOCCOCCOC(=O)Oc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OC(=O)OCCOCCOCCOC(=O)C=C)c(F)c4)ccc2-3)cc1F
InChIInChI=1S/C48H46F2O18/c1-4-43(51)61-22-18-57-14-16-59-20-24-63-47(55)67-41-12-6-31(26-39(41)49)45(53)65-33-8-10-35-36-11-9-34(29-38(36)30(3)37(35)28-33)66-46(54)32-7-13-42(40(50)27-32)68-48(56)64-25-21-60-17-15-58-19-23-62-44(52)5-2/h4-13,26-30H,1-2,14-25H2,3H3
InChIKeyYVJIVXZBNWOVJP-UHFFFAOYSA-N
MW948.87 g/mol
LogP7.09
Rot. Bonds26

About [7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate

[7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate (PubChem CID 59434451) has the molecular formula C48H46F2O18 and a molecular weight of 948.87 g/mol. Its IUPAC name is [7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate.

Molecular Properties

Compound Name[7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate
PubChem CID59434451
Molecular FormulaC48H46F2O18
Molecular Weight948.87 g/mol
Exact Mass948.27
IUPAC Name[7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate
SMILESC=CC(=O)OCCOCCOCCOC(=O)Oc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OC(=O)OCCOCCOCCOC(=O)C=C)c(F)c4)ccc2-3)cc1F
InChIInChI=1S/C48H46F2O18/c1-4-43(51)61-22-18-57-14-16-59-20-24-63-47(55)67-41-12-6-31(26-39(41)49)45(53)65-33-8-10-35-36-11-9-34(29-38(36)30(3)37(35)28-33)66-46(54)32-7-13-42(40(50)27-32)68-48(56)64-25-21-60-17-15-58-19-23-62-44(52)5-2/h4-13,26-30H,1-2,14-25H2,3H3
InChIKeyYVJIVXZBNWOVJP-UHFFFAOYSA-N
XLogP7.09
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.87
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[7-[3-fluoro-4-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 3-fluoro-4-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxycarbonyloxy]benzoate
CID 59434466
[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 159184037
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate
CID 139409043
4-O-methyl 1-O-[3-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxycarbonyloxy)-9H-fluoren-2-yl]oxycarbonyl]phenoxy]propyl] 2-methylidenebutanedioate
CID 154625106
[9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate
CID 59434431
[3-methyl-4-[6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carboxylate
CID 59582788
methane;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 159703528
[3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate
CID 59847611
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 58721045
4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate
CID 59221186
[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330088

Frequently Asked Questions

What is the IUPAC name of [7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate?
The IUPAC name of [7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate (CID 59434451) is [7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate.
What is the SMILES notation for [7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate?
The canonical SMILES for [7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate is C=CC(=O)OCCOCCOCCOC(=O)Oc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OC(=O)OCCOCCOCCOC(=O)C=C)c(F)c4)ccc2-3)cc1F.
What is the InChIKey of [7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate?
The InChIKey is YVJIVXZBNWOVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46F2O18/c1-4-43(51)61-22-18-57-14-16-59-20-24-63-47(55)67-41-12-6-31(26-39(41)49)45(53)65-33-8-10-35-36-11-9-34(29-38(36)30(3)37(35)28-33)66-46(54)32-7-13-42(40(50)27-32)68-48(56)64-25-21-60-17-15-58-19-23-62-44(52)5-2/h4-13,26-30H,1-2,14-25H2,3H3.
What are the key properties of [7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate?
[7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate has a molecular weight of 948.87 g/mol, XLogP of 7.09, 26 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate is sourced from PubChem (CID 59434451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).