3-[3,3,4,4,5,5-hexafluoro-2-[(2R)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]cyclopenten-1-yl]-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran

C37H28F6O6 — CID 154023180

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[(2R)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]cyclopenten-1-yl]-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran
SMILESCOc1ccc(-c2oc3cc(OC)ccc3c2C2=C(C3c4ccc(OC)cc4O[C@H]3c3ccc(OC)cc3)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C37H28F6O6/c1-44-21-9-5-19(6-10-21)33-29(25-15-13-23(46-3)17-27(25)48-33)31-32(36(40,41)37(42,43)35(31,38)39)30-26-16-14-24(47-4)18-28(26)49-34(30)20-7-11-22(45-2)12-8-20/h5-18,29,33H,1-4H3/t29?,33-/m0/s1
InChIKeyUAYRNDZKGDNFHV-CJEZNJPTSA-N
MW682.61 g/mol
LogP9.72
Rot. Bonds8

About 3-[3,3,4,4,5,5-hexafluoro-2-[(2R)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]cyclopenten-1-yl]-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran

3-[3,3,4,4,5,5-hexafluoro-2-[(2R)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]cyclopenten-1-yl]-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran (PubChem CID 154023180) has the molecular formula C37H28F6O6 and a molecular weight of 682.61 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[(2R)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]cyclopenten-1-yl]-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-[(2R)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]cyclopenten-1-yl]-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran
PubChem CID154023180
Molecular FormulaC37H28F6O6
Molecular Weight682.61 g/mol
Exact Mass682.18
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[(2R)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]cyclopenten-1-yl]-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran
SMILESCOc1ccc(-c2oc3cc(OC)ccc3c2C2=C(C3c4ccc(OC)cc4O[C@H]3c3ccc(OC)cc3)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C37H28F6O6/c1-44-21-9-5-19(6-10-21)33-29(25-15-13-23(46-3)17-27(25)48-33)31-32(36(40,41)37(42,43)35(31,38)39)30-26-16-14-24(47-4)18-28(26)49-34(30)20-7-11-22(45-2)12-8-20/h5-18,29,33H,1-4H3/t29?,33-/m0/s1
InChIKeyUAYRNDZKGDNFHV-CJEZNJPTSA-N
XLogP9.72
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.61
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3,3,4,4,5,5-hexafluoro-2-[(2R)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]cyclopenten-1-yl]-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[(2R)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]cyclopenten-1-yl]-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[(2R)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]cyclopenten-1-yl]-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran (CID 154023180) is 3-[3,3,4,4,5,5-hexafluoro-2-[(2R)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]cyclopenten-1-yl]-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[(2R)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]cyclopenten-1-yl]-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[(2R)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]cyclopenten-1-yl]-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran is COc1ccc(-c2oc3cc(OC)ccc3c2C2=C(C3c4ccc(OC)cc4O[C@H]3c3ccc(OC)cc3)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-[(2R)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]cyclopenten-1-yl]-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran?
The InChIKey is UAYRNDZKGDNFHV-CJEZNJPTSA-N. The full InChI is InChI=1S/C37H28F6O6/c1-44-21-9-5-19(6-10-21)33-29(25-15-13-23(46-3)17-27(25)48-33)31-32(36(40,41)37(42,43)35(31,38)39)30-26-16-14-24(47-4)18-28(26)49-34(30)20-7-11-22(45-2)12-8-20/h5-18,29,33H,1-4H3/t29?,33-/m0/s1.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[(2R)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]cyclopenten-1-yl]-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran?
3-[3,3,4,4,5,5-hexafluoro-2-[(2R)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]cyclopenten-1-yl]-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran has a molecular weight of 682.61 g/mol, XLogP of 9.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-[(2R)-6-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]cyclopenten-1-yl]-6-methoxy-2-(4-methoxyphenyl)-1-benzofuran is sourced from PubChem (CID 154023180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).