5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one

C25H19F3O5 — CID 6540179

IUPAC5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one
SMILESCOc1cc2oc(=O)cc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)c2c(OC)c1OC
InChIInChI=1S/C25H19F3O5/c1-30-20-13-19-22(24(32-3)23(20)31-2)18(12-21(29)33-19)16-6-4-5-15(11-16)14-7-9-17(10-8-14)25(26,27)28/h4-13H,1-3H3
InChIKeyHVRQZGIWBITBEO-UHFFFAOYSA-N
MW456.42 g/mol
LogP6.17
Rot. Bonds5

About 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one

5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one (PubChem CID 6540179) has the molecular formula C25H19F3O5 and a molecular weight of 456.42 g/mol. Its IUPAC name is 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one.

Molecular Properties

Compound Name5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one
PubChem CID6540179
Molecular FormulaC25H19F3O5
Molecular Weight456.42 g/mol
Exact Mass456.12
IUPAC Name5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one
SMILESCOc1cc2oc(=O)cc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)c2c(OC)c1OC
InChIInChI=1S/C25H19F3O5/c1-30-20-13-19-22(24(32-3)23(20)31-2)18(12-21(29)33-19)16-6-4-5-15(11-16)14-7-9-17(10-8-14)25(26,27)28/h4-13H,1-3H3
InChIKeyHVRQZGIWBITBEO-UHFFFAOYSA-N
XLogP6.17
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one?
The IUPAC name of 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one (CID 6540179) is 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one.
What is the SMILES notation for 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one?
The canonical SMILES for 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one is COc1cc2oc(=O)cc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)c2c(OC)c1OC.
What is the InChIKey of 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one?
The InChIKey is HVRQZGIWBITBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3O5/c1-30-20-13-19-22(24(32-3)23(20)31-2)18(12-21(29)33-19)16-6-4-5-15(11-16)14-7-9-17(10-8-14)25(26,27)28/h4-13H,1-3H3.
What are the key properties of 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one?
5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one has a molecular weight of 456.42 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one is sourced from PubChem (CID 6540179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).