[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

C53H56F2O20 — CID 59434466

IUPAC[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
SMILESC=CC(=O)OCCOCCOCCOCCOC(=O)Oc1ccc(C(=O)Oc2ccc3c(c2)C(C)(C)c2cc(OC(=O)c4ccc(OC(=O)OCCOCCOCCOCCOC(=O)C=C)c(F)c4)ccc2-3)cc1F
InChIInChI=1S/C53H56F2O20/c1-5-47(56)68-27-23-64-19-15-62-17-21-66-25-29-70-51(60)74-45-13-7-35(31-43(45)54)49(58)72-37-9-11-39-40-12-10-38(34-42(40)53(3,4)41(39)33-37)73-50(59)36-8-14-46(44(55)32-36)75-52(61)71-30-26-67-22-18-63-16-20-65-24-28-69-48(57)6-2/h5-14,31-34H,1-2,15-30H2,3-4H3
InChIKeyMILMFOFQYJVWSE-UHFFFAOYSA-N
MW1051.01 g/mol
LogP7.30
Rot. Bonds32

About [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

[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 (PubChem CID 59434466) has the molecular formula C53H56F2O20 and a molecular weight of 1051.01 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59434466
Molecular FormulaC53H56F2O20
Molecular Weight1051.01 g/mol
Exact Mass1050.33
IUPAC Name[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
SMILESC=CC(=O)OCCOCCOCCOCCOC(=O)Oc1ccc(C(=O)Oc2ccc3c(c2)C(C)(C)c2cc(OC(=O)c4ccc(OC(=O)OCCOCCOCCOCCOC(=O)C=C)c(F)c4)ccc2-3)cc1F
InChIInChI=1S/C53H56F2O20/c1-5-47(56)68-27-23-64-19-15-62-17-21-66-25-29-70-51(60)74-45-13-7-35(31-43(45)54)49(58)72-37-9-11-39-40-12-10-38(34-42(40)53(3,4)41(39)33-37)73-50(59)36-8-14-46(44(55)32-36)75-52(61)71-30-26-67-22-18-63-16-20-65-24-28-69-48(57)6-2/h5-14,31-34H,1-2,15-30H2,3-4H3
InChIKeyMILMFOFQYJVWSE-UHFFFAOYSA-N
XLogP7.30
TPSA231.64 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.01
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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'}

Analyze [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 with MolForge

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Related Compounds

[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
[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
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[3-methyl-4-[6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carboxylate
CID 59582788
[2-methyl-4-[4-(2-prop-2-enoyloxyethoxymethoxy)benzoyl]oxyphenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]benzoate
CID 137454184
methane;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 159703528
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 58721045
[3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate
CID 59847611
1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate
CID 154624770
[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
[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330088
[4-[3-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 3-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776217

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OCCOCCOCCOCCOC(=O)Oc1ccc(C(=O)Oc2ccc3c(c2)C(C)(C)c2cc(OC(=O)c4ccc(OC(=O)OCCOCCOCCOCCOC(=O)C=C)c(F)c4)ccc2-3)cc1F.
What is the InChIKey of [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?
The InChIKey is MILMFOFQYJVWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56F2O20/c1-5-47(56)68-27-23-64-19-15-62-17-21-66-25-29-70-51(60)74-45-13-7-35(31-43(45)54)49(58)72-37-9-11-39-40-12-10-38(34-42(40)53(3,4)41(39)33-37)73-50(59)36-8-14-46(44(55)32-36)75-52(61)71-30-26-67-22-18-63-16-20-65-24-28-69-48(57)6-2/h5-14,31-34H,1-2,15-30H2,3-4H3.
What are the key properties of [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?
[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 has a molecular weight of 1051.01 g/mol, XLogP of 7.30, 32 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59434466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).