7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one

C20H17F3O4 — CID 2315896

IUPAC7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
SMILESCCCCOc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C20H17F3O4/c1-2-3-11-25-14-9-10-15-16(12-14)27-19(20(21,22)23)18(17(15)24)26-13-7-5-4-6-8-13/h4-10,12H,2-3,11H2,1H3
InChIKeyWETLLSWZCQZYGC-UHFFFAOYSA-N
MW378.35 g/mol
LogP5.78
Rot. Bonds6

About 7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one

7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 2315896) has the molecular formula C20H17F3O4 and a molecular weight of 378.35 g/mol. Its IUPAC name is 7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
PubChem CID2315896
Molecular FormulaC20H17F3O4
Molecular Weight378.35 g/mol
Exact Mass378.11
IUPAC Name7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
SMILESCCCCOc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C20H17F3O4/c1-2-3-11-25-14-9-10-15-16(12-14)27-19(20(21,22)23)18(17(15)24)26-13-7-5-4-6-8-13/h4-10,12H,2-3,11H2,1H3
InChIKeyWETLLSWZCQZYGC-UHFFFAOYSA-N
XLogP5.78
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.35
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 20989867
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
CID 7140143
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 1193495
[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1036412
(2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 7140147
4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid
CID 20989366
ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398590
methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 110275221
7-methoxy-3-(4-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 2406943
3-(2-ethoxyphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449307

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one (CID 2315896) is 7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one is CCCCOc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1.
What is the InChIKey of 7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is WETLLSWZCQZYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O4/c1-2-3-11-25-14-9-10-15-16(12-14)27-19(20(21,22)23)18(17(15)24)26-13-7-5-4-6-8-13/h4-10,12H,2-3,11H2,1H3.
What are the key properties of 7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one?
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 378.35 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 2315896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).