5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione

C26H12F6O7 — CID 127050507

IUPAC5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione
SMILESO=c1c(-c2ccc(OC(F)(F)F)cc2)coc2cc3occ(-c4ccc(OC(F)(F)F)cc4)c(=O)c3c(O)c12
InChIInChI=1S/C26H12F6O7/c27-25(28,29)38-14-5-1-12(2-6-14)16-10-36-18-9-19-21(24(35)20(18)22(16)33)23(34)17(11-37-19)13-3-7-15(8-4-13)39-26(30,31)32/h1-11,35H
InChIKeyDXGSMCYNNNOXLE-UHFFFAOYSA-N
MW550.36 g/mol
LogP6.74
Rot. Bonds4

About 5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione

5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione (PubChem CID 127050507) has the molecular formula C26H12F6O7 and a molecular weight of 550.36 g/mol. Its IUPAC name is 5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione.

Molecular Properties

Compound Name5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione
PubChem CID127050507
Molecular FormulaC26H12F6O7
Molecular Weight550.36 g/mol
Exact Mass550.05
IUPAC Name5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione
SMILESO=c1c(-c2ccc(OC(F)(F)F)cc2)coc2cc3occ(-c4ccc(OC(F)(F)F)cc4)c(=O)c3c(O)c12
InChIInChI=1S/C26H12F6O7/c27-25(28,29)38-14-5-1-12(2-6-14)16-10-36-18-9-19-21(24(35)20(18)22(16)33)23(34)17(11-37-19)13-3-7-15(8-4-13)39-26(30,31)32/h1-11,35H
InChIKeyDXGSMCYNNNOXLE-UHFFFAOYSA-N
XLogP6.74
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.36
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione?
The IUPAC name of 5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione (CID 127050507) is 5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione.
What is the SMILES notation for 5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione?
The canonical SMILES for 5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione is O=c1c(-c2ccc(OC(F)(F)F)cc2)coc2cc3occ(-c4ccc(OC(F)(F)F)cc4)c(=O)c3c(O)c12.
What is the InChIKey of 5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione?
The InChIKey is DXGSMCYNNNOXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12F6O7/c27-25(28,29)38-14-5-1-12(2-6-14)16-10-36-18-9-19-21(24(35)20(18)22(16)33)23(34)17(11-37-19)13-3-7-15(8-4-13)39-26(30,31)32/h1-11,35H.
What are the key properties of 5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione?
5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione has a molecular weight of 550.36 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione is sourced from PubChem (CID 127050507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).