7-O-[2,2-difluoro-7-[2-oxo-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethyl]-1,3-benzodioxol-4-yl] 2-O-[2,2-difluoro-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate

C58H44F4O17 — CID 89383313

IUPAC7-O-[2,2-difluoro-7-[2-oxo-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethyl]-1,3-benzodioxol-4-yl] 2-O-[2,2-difluoro-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Cc2ccc(OC(=O)c3ccc4c(c3)C(C)c3cc(C(=O)Oc5ccc(OC(=O)c6ccc(OCCCOC(=O)C=C)cc6)c6c5OC(F)(F)O6)ccc3-4)c3c2OC(F)(F)O3)cc1
InChIInChI=1S/C58H44F4O17/c1-4-48(64)71-26-7-6-25-69-38-16-9-33(10-17-38)44(63)31-35-15-22-45(51-50(35)76-57(59,60)77-51)74-55(67)36-13-20-40-41-21-14-37(30-43(41)32(3)42(40)29-36)56(68)75-47-24-23-46(52-53(47)79-58(61,62)78-52)73-54(66)34-11-18-39(19-12-34)70-27-8-28-72-49(65)5-2/h4-5,9-24,29-30,32H,1-2,6-8,25-28,31H2,3H3
InChIKeyZZXZRYYTFDWRSK-UHFFFAOYSA-N
MW1088.96 g/mol
LogP10.93
Rot. Bonds22

About 7-O-[2,2-difluoro-7-[2-oxo-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethyl]-1,3-benzodioxol-4-yl] 2-O-[2,2-difluoro-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate

7-O-[2,2-difluoro-7-[2-oxo-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethyl]-1,3-benzodioxol-4-yl] 2-O-[2,2-difluoro-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate (PubChem CID 89383313) has the molecular formula C58H44F4O17 and a molecular weight of 1088.96 g/mol. Its IUPAC name is 7-O-[2,2-difluoro-7-[2-oxo-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethyl]-1,3-benzodioxol-4-yl] 2-O-[2,2-difluoro-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-[2,2-difluoro-7-[2-oxo-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethyl]-1,3-benzodioxol-4-yl] 2-O-[2,2-difluoro-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate
PubChem CID89383313
Molecular FormulaC58H44F4O17
Molecular Weight1088.96 g/mol
Exact Mass1088.25
IUPAC Name7-O-[2,2-difluoro-7-[2-oxo-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethyl]-1,3-benzodioxol-4-yl] 2-O-[2,2-difluoro-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Cc2ccc(OC(=O)c3ccc4c(c3)C(C)c3cc(C(=O)Oc5ccc(OC(=O)c6ccc(OCCCOC(=O)C=C)cc6)c6c5OC(F)(F)O6)ccc3-4)c3c2OC(F)(F)O3)cc1
InChIInChI=1S/C58H44F4O17/c1-4-48(64)71-26-7-6-25-69-38-16-9-33(10-17-38)44(63)31-35-15-22-45(51-50(35)76-57(59,60)77-51)74-55(67)36-13-20-40-41-21-14-37(30-43(41)32(3)42(40)29-36)56(68)75-47-24-23-46(52-53(47)79-58(61,62)78-52)73-54(66)34-11-18-39(19-12-34)70-27-8-28-72-49(65)5-2/h4-5,9-24,29-30,32H,1-2,6-8,25-28,31H2,3H3
InChIKeyZZXZRYYTFDWRSK-UHFFFAOYSA-N
XLogP10.93
TPSA203.95 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.96
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 7-O-[2,2-difluoro-7-[2-oxo-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethyl]-1,3-benzodioxol-4-yl] 2-O-[2,2-difluoro-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-O-[2,2-difluoro-7-[2-oxo-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethyl]-1,3-benzodioxol-4-yl] 2-O-[2,2-difluoro-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate?
The IUPAC name of 7-O-[2,2-difluoro-7-[2-oxo-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethyl]-1,3-benzodioxol-4-yl] 2-O-[2,2-difluoro-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate (CID 89383313) is 7-O-[2,2-difluoro-7-[2-oxo-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethyl]-1,3-benzodioxol-4-yl] 2-O-[2,2-difluoro-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate.
What is the SMILES notation for 7-O-[2,2-difluoro-7-[2-oxo-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethyl]-1,3-benzodioxol-4-yl] 2-O-[2,2-difluoro-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate?
The canonical SMILES for 7-O-[2,2-difluoro-7-[2-oxo-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethyl]-1,3-benzodioxol-4-yl] 2-O-[2,2-difluoro-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate is C=CC(=O)OCCCCOc1ccc(C(=O)Cc2ccc(OC(=O)c3ccc4c(c3)C(C)c3cc(C(=O)Oc5ccc(OC(=O)c6ccc(OCCCOC(=O)C=C)cc6)c6c5OC(F)(F)O6)ccc3-4)c3c2OC(F)(F)O3)cc1.
What is the InChIKey of 7-O-[2,2-difluoro-7-[2-oxo-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethyl]-1,3-benzodioxol-4-yl] 2-O-[2,2-difluoro-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate?
The InChIKey is ZZXZRYYTFDWRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44F4O17/c1-4-48(64)71-26-7-6-25-69-38-16-9-33(10-17-38)44(63)31-35-15-22-45(51-50(35)76-57(59,60)77-51)74-55(67)36-13-20-40-41-21-14-37(30-43(41)32(3)42(40)29-36)56(68)75-47-24-23-46(52-53(47)79-58(61,62)78-52)73-54(66)34-11-18-39(19-12-34)70-27-8-28-72-49(65)5-2/h4-5,9-24,29-30,32H,1-2,6-8,25-28,31H2,3H3.
What are the key properties of 7-O-[2,2-difluoro-7-[2-oxo-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethyl]-1,3-benzodioxol-4-yl] 2-O-[2,2-difluoro-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate?
7-O-[2,2-difluoro-7-[2-oxo-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethyl]-1,3-benzodioxol-4-yl] 2-O-[2,2-difluoro-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate has a molecular weight of 1088.96 g/mol, XLogP of 10.93, 22 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-[2,2-difluoro-7-[2-oxo-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethyl]-1,3-benzodioxol-4-yl] 2-O-[2,2-difluoro-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate is sourced from PubChem (CID 89383313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).