5,6,7-trimethoxy-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]chromen-2-one

C25H19F3O6 — CID 6540203

IUPAC5,6,7-trimethoxy-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]chromen-2-one
SMILESCOc1cc2oc(=O)cc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)c2c(OC)c1OC
InChIInChI=1S/C25H19F3O6/c1-30-20-13-19-22(24(32-3)23(20)31-2)18(12-21(29)33-19)16-6-4-14(5-7-16)15-8-10-17(11-9-15)34-25(26,27)28/h4-13H,1-3H3
InChIKeyZCBVYHLBQMHVDW-UHFFFAOYSA-N
MW472.42 g/mol
LogP6.05
Rot. Bonds6

About 5,6,7-trimethoxy-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]chromen-2-one

5,6,7-trimethoxy-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]chromen-2-one (PubChem CID 6540203) has the molecular formula C25H19F3O6 and a molecular weight of 472.42 g/mol. Its IUPAC name is 5,6,7-trimethoxy-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]chromen-2-one.

Molecular Properties

Compound Name5,6,7-trimethoxy-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]chromen-2-one
PubChem CID6540203
Molecular FormulaC25H19F3O6
Molecular Weight472.42 g/mol
Exact Mass472.11
IUPAC Name5,6,7-trimethoxy-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]chromen-2-one
SMILESCOc1cc2oc(=O)cc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)c2c(OC)c1OC
InChIInChI=1S/C25H19F3O6/c1-30-20-13-19-22(24(32-3)23(20)31-2)18(12-21(29)33-19)16-6-4-14(5-7-16)15-8-10-17(11-9-15)34-25(26,27)28/h4-13H,1-3H3
InChIKeyZCBVYHLBQMHVDW-UHFFFAOYSA-N
XLogP6.05
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethoxy-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]chromen-2-one?
The IUPAC name of 5,6,7-trimethoxy-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]chromen-2-one (CID 6540203) is 5,6,7-trimethoxy-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]chromen-2-one.
What is the SMILES notation for 5,6,7-trimethoxy-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]chromen-2-one?
The canonical SMILES for 5,6,7-trimethoxy-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]chromen-2-one is COc1cc2oc(=O)cc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)c2c(OC)c1OC.
What is the InChIKey of 5,6,7-trimethoxy-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]chromen-2-one?
The InChIKey is ZCBVYHLBQMHVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3O6/c1-30-20-13-19-22(24(32-3)23(20)31-2)18(12-21(29)33-19)16-6-4-14(5-7-16)15-8-10-17(11-9-15)34-25(26,27)28/h4-13H,1-3H3.
What are the key properties of 5,6,7-trimethoxy-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]chromen-2-one?
5,6,7-trimethoxy-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]chromen-2-one has a molecular weight of 472.42 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxy-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]chromen-2-one is sourced from PubChem (CID 6540203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).