3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one

C22H20BrF3O3 — CID 139992757

IUPAC3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one
SMILESO=c1c(OCCCCCCBr)c(-c2ccccc2)oc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C22H20BrF3O3/c23-12-6-1-2-7-13-28-21-19(27)17-14-16(22(24,25)26)10-11-18(17)29-20(21)15-8-4-3-5-9-15/h3-5,8-11,14H,1-2,6-7,12-13H2
InChIKeyGQKTUSLPMFAMMG-UHFFFAOYSA-N
MW469.30 g/mol
LogP6.81
Rot. Bonds8

About 3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one

3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one (PubChem CID 139992757) has the molecular formula C22H20BrF3O3 and a molecular weight of 469.30 g/mol. Its IUPAC name is 3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one
PubChem CID139992757
Molecular FormulaC22H20BrF3O3
Molecular Weight469.30 g/mol
Exact Mass468.05
IUPAC Name3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one
SMILESO=c1c(OCCCCCCBr)c(-c2ccccc2)oc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C22H20BrF3O3/c23-12-6-1-2-7-13-28-21-19(27)17-14-16(22(24,25)26)10-11-18(17)29-20(21)15-8-4-3-5-9-15/h3-5,8-11,14H,1-2,6-7,12-13H2
InChIKeyGQKTUSLPMFAMMG-UHFFFAOYSA-N
XLogP6.81
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.30
LogP ≤ 56.81
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

6-(6-bromohexoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992609
6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992522
3-[6-(2,5-diaminophenoxy)hexoxy]-6-methoxy-2-phenylchromen-4-one
CID 139992497
3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 171061266
(6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate
CID 71665011
6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one
CID 7746607
2-(4-oxo-2-phenylchromen-3-yl)oxyacetic acid
CID 735034
2-(6-bromohexoxy)dibenzofuran
CID 102246595
3-phenacyloxy-2-phenylchromen-4-one
CID 7730834
6-chloro-3-[(2,4-dichlorophenyl)methoxy]-2-phenylchromen-4-one
CID 21000206
3,6-bis(oxiran-2-ylmethoxy)-2-phenylchromen-4-one
CID 88920334
2-(4-fluorophenyl)-3-(3-methoxypropoxy)chromen-4-one
CID 175470085

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one (CID 139992757) is 3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one is O=c1c(OCCCCCCBr)c(-c2ccccc2)oc2ccc(C(F)(F)F)cc12.
What is the InChIKey of 3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one?
The InChIKey is GQKTUSLPMFAMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF3O3/c23-12-6-1-2-7-13-28-21-19(27)17-14-16(22(24,25)26)10-11-18(17)29-20(21)15-8-4-3-5-9-15/h3-5,8-11,14H,1-2,6-7,12-13H2.
What are the key properties of 3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one?
3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one has a molecular weight of 469.30 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 139992757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).