5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one

C22H21F3O4 — CID 10476419

IUPAC5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESCCCOc1cc(OCCC)c2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1
InChIInChI=1S/C22H21F3O4/c1-3-9-27-16-11-19(28-10-4-2)21-17(26)13-18(29-20(21)12-16)14-5-7-15(8-6-14)22(23,24)25/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyPIUZWEHEMFUJHS-UHFFFAOYSA-N
MW406.40 g/mol
LogP6.06
Rot. Bonds7

About 5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one

5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one (PubChem CID 10476419) has the molecular formula C22H21F3O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is 5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one
PubChem CID10476419
Molecular FormulaC22H21F3O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Name5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESCCCOc1cc(OCCC)c2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1
InChIInChI=1S/C22H21F3O4/c1-3-9-27-16-11-19(28-10-4-2)21-17(26)13-18(29-20(21)12-16)14-5-7-15(8-6-14)22(23,24)25/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyPIUZWEHEMFUJHS-UHFFFAOYSA-N
XLogP6.06
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The IUPAC name of 5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one (CID 10476419) is 5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one.
What is the SMILES notation for 5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The canonical SMILES for 5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one is CCCOc1cc(OCCC)c2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1.
What is the InChIKey of 5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The InChIKey is PIUZWEHEMFUJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O4/c1-3-9-27-16-11-19(28-10-4-2)21-17(26)13-18(29-20(21)12-16)14-5-7-15(8-6-14)22(23,24)25/h5-8,11-13H,3-4,9-10H2,1-2H3.
What are the key properties of 5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one has a molecular weight of 406.40 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one is sourced from PubChem (CID 10476419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).