[9-[8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybenzo[e][1]benzofuran-9-yl]benzo[e][1]benzofuran-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C44H28F6O8 — CID 102469132

IUPAC[9-[8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybenzo[e][1]benzofuran-9-yl]benzo[e][1]benzofuran-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)Oc1ccc2ccc3occc3c2c1-c1c(OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)ccc2ccc3occc3c12)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C44H28F6O8/c1-53-41(43(45,46)47,27-9-5-3-6-10-27)39(51)57-33-19-15-25-13-17-31-29(21-23-55-31)35(25)37(33)38-34(20-16-26-14-18-32-30(36(26)38)22-24-56-32)58-40(52)42(54-2,44(48,49)50)28-11-7-4-8-12-28/h3-24H,1-2H3/t41-,42-/m1/s1
InChIKeyIUTCLPATGAMJDL-NCRNUEESSA-N
MW798.69 g/mol
LogP11.17
Rot. Bonds9

About [9-[8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybenzo[e][1]benzofuran-9-yl]benzo[e][1]benzofuran-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[9-[8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybenzo[e][1]benzofuran-9-yl]benzo[e][1]benzofuran-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 102469132) has the molecular formula C44H28F6O8 and a molecular weight of 798.69 g/mol. Its IUPAC name is [9-[8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybenzo[e][1]benzofuran-9-yl]benzo[e][1]benzofuran-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[9-[8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybenzo[e][1]benzofuran-9-yl]benzo[e][1]benzofuran-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID102469132
Molecular FormulaC44H28F6O8
Molecular Weight798.69 g/mol
Exact Mass798.17
IUPAC Name[9-[8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybenzo[e][1]benzofuran-9-yl]benzo[e][1]benzofuran-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)Oc1ccc2ccc3occc3c2c1-c1c(OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)ccc2ccc3occc3c12)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C44H28F6O8/c1-53-41(43(45,46)47,27-9-5-3-6-10-27)39(51)57-33-19-15-25-13-17-31-29(21-23-55-31)35(25)37(33)38-34(20-16-26-14-18-32-30(36(26)38)22-24-56-32)58-40(52)42(54-2,44(48,49)50)28-11-7-4-8-12-28/h3-24H,1-2H3/t41-,42-/m1/s1
InChIKeyIUTCLPATGAMJDL-NCRNUEESSA-N
XLogP11.17
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.69
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [9-[8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybenzo[e][1]benzofuran-9-yl]benzo[e][1]benzofuran-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

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CID 101634581
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Frequently Asked Questions

What is the IUPAC name of [9-[8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybenzo[e][1]benzofuran-9-yl]benzo[e][1]benzofuran-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [9-[8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybenzo[e][1]benzofuran-9-yl]benzo[e][1]benzofuran-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 102469132) is [9-[8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybenzo[e][1]benzofuran-9-yl]benzo[e][1]benzofuran-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [9-[8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybenzo[e][1]benzofuran-9-yl]benzo[e][1]benzofuran-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [9-[8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybenzo[e][1]benzofuran-9-yl]benzo[e][1]benzofuran-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)Oc1ccc2ccc3occc3c2c1-c1c(OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)ccc2ccc3occc3c12)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [9-[8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybenzo[e][1]benzofuran-9-yl]benzo[e][1]benzofuran-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is IUTCLPATGAMJDL-NCRNUEESSA-N. The full InChI is InChI=1S/C44H28F6O8/c1-53-41(43(45,46)47,27-9-5-3-6-10-27)39(51)57-33-19-15-25-13-17-31-29(21-23-55-31)35(25)37(33)38-34(20-16-26-14-18-32-30(36(26)38)22-24-56-32)58-40(52)42(54-2,44(48,49)50)28-11-7-4-8-12-28/h3-24H,1-2H3/t41-,42-/m1/s1.
What are the key properties of [9-[8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybenzo[e][1]benzofuran-9-yl]benzo[e][1]benzofuran-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[9-[8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybenzo[e][1]benzofuran-9-yl]benzo[e][1]benzofuran-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 798.69 g/mol, XLogP of 11.17, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybenzo[e][1]benzofuran-9-yl]benzo[e][1]benzofuran-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 102469132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).