7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one

C19H14BrF3O3 — CID 139992479

IUPAC7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(C(F)(F)F)cc2)oc2cc(OCCCBr)ccc12
InChIInChI=1S/C19H14BrF3O3/c20-8-1-9-25-14-6-7-15-16(24)11-17(26-18(15)10-14)12-2-4-13(5-3-12)19(21,22)23/h2-7,10-11H,1,8-9H2
InChIKeyQFWYEPPDXVGYOQ-UHFFFAOYSA-N
MW427.22 g/mol
LogP5.64
Rot. Bonds5

About 7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one

7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one (PubChem CID 139992479) has the molecular formula C19H14BrF3O3 and a molecular weight of 427.22 g/mol. Its IUPAC name is 7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one
PubChem CID139992479
Molecular FormulaC19H14BrF3O3
Molecular Weight427.22 g/mol
Exact Mass426.01
IUPAC Name7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(C(F)(F)F)cc2)oc2cc(OCCCBr)ccc12
InChIInChI=1S/C19H14BrF3O3/c20-8-1-9-25-14-6-7-15-16(24)11-17(26-18(15)10-14)12-2-4-13(5-3-12)19(21,22)23/h2-7,10-11H,1,8-9H2
InChIKeyQFWYEPPDXVGYOQ-UHFFFAOYSA-N
XLogP5.64
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.22
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one
CID 53324174
6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate
CID 139992709
7-(3-bromopropoxy)-2-(3,4-dimethoxyphenyl)chromen-4-one
CID 69029207
6-(3-bromopropoxy)-2-phenylchromen-4-one
CID 139992556
6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992522
6-(6-bromohexoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992609
6-bromo-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 71741264
5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 10476419
7-(aminomethoxy)-2-phenylchromen-4-one
CID 88981514
6-(2,5-diaminophenoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992880
2-(4-bromophenyl)-7-methoxychromen-4-one
CID 25032618
2-(4-hydroxyphenyl)-7-(2-morpholin-4-ylethoxy)chromen-4-one
CID 162359881

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The IUPAC name of 7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one (CID 139992479) is 7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one.
What is the SMILES notation for 7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The canonical SMILES for 7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one is O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2cc(OCCCBr)ccc12.
What is the InChIKey of 7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The InChIKey is QFWYEPPDXVGYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3O3/c20-8-1-9-25-14-6-7-15-16(24)11-17(26-18(15)10-14)12-2-4-13(5-3-12)19(21,22)23/h2-7,10-11H,1,8-9H2.
What are the key properties of 7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one has a molecular weight of 427.22 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one is sourced from PubChem (CID 139992479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).