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-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate

C59H46F4O17 — CID 58776399

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-(4-prop-2-enoyloxybutoxy)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(OCCCCOC(=O)C=C)cc6)c6c5OC(F)(F)O6)ccc3-4)c3c2OC(F)(F)O3)cc1
InChIInChI=1S/C59H46F4O17/c1-4-49(65)72-28-8-6-26-70-39-17-10-34(11-18-39)45(64)32-36-16-23-46(52-51(36)77-58(60,61)78-52)75-56(68)37-14-21-41-42-22-15-38(31-44(42)33(3)43(41)30-37)57(69)76-48-25-24-47(53-54(48)80-59(62,63)79-53)74-55(67)35-12-19-40(20-13-35)71-27-7-9-29-73-50(66)5-2/h4-5,10-25,30-31,33H,1-2,6-9,26-29,32H2,3H3
InChIKeyYGHLDBWCMHDPLQ-UHFFFAOYSA-N
MW1102.99 g/mol
LogP11.32
Rot. Bonds23

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-(4-prop-2-enoyloxybutoxy)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-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate (PubChem CID 58776399) has the molecular formula C59H46F4O17 and a molecular weight of 1102.99 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-(4-prop-2-enoyloxybutoxy)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-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate
PubChem CID58776399
Molecular FormulaC59H46F4O17
Molecular Weight1102.99 g/mol
Exact Mass1102.27
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-(4-prop-2-enoyloxybutoxy)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(OCCCCOC(=O)C=C)cc6)c6c5OC(F)(F)O6)ccc3-4)c3c2OC(F)(F)O3)cc1
InChIInChI=1S/C59H46F4O17/c1-4-49(65)72-28-8-6-26-70-39-17-10-34(11-18-39)45(64)32-36-16-23-46(52-51(36)77-58(60,61)78-52)75-56(68)37-14-21-41-42-22-15-38(31-44(42)33(3)43(41)30-37)57(69)76-48-25-24-47(53-54(48)80-59(62,63)79-53)74-55(67)35-12-19-40(20-13-35)71-27-7-9-29-73-50(66)5-2/h4-5,10-25,30-31,33H,1-2,6-9,26-29,32H2,3H3
InChIKeyYGHLDBWCMHDPLQ-UHFFFAOYSA-N
XLogP11.32
TPSA203.95 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.99
LogP ≤ 511.32
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-(4-prop-2-enoyloxybutoxy)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-(4-prop-2-enoyloxybutoxy)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-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate (CID 58776399) 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-(4-prop-2-enoyloxybutoxy)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-(4-prop-2-enoyloxybutoxy)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-(4-prop-2-enoyloxybutoxy)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(OCCCCOC(=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-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate?
The InChIKey is YGHLDBWCMHDPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46F4O17/c1-4-49(65)72-28-8-6-26-70-39-17-10-34(11-18-39)45(64)32-36-16-23-46(52-51(36)77-58(60,61)78-52)75-56(68)37-14-21-41-42-22-15-38(31-44(42)33(3)43(41)30-37)57(69)76-48-25-24-47(53-54(48)80-59(62,63)79-53)74-55(67)35-12-19-40(20-13-35)71-27-7-9-29-73-50(66)5-2/h4-5,10-25,30-31,33H,1-2,6-9,26-29,32H2,3H3.
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-(4-prop-2-enoyloxybutoxy)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-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate has a molecular weight of 1102.99 g/mol, XLogP of 11.32, 23 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-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] 9-methyl-9H-fluorene-2,7-dicarboxylate is sourced from PubChem (CID 58776399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).