6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one

C21H18BrF3O3 — CID 139992522

IUPAC6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)oc2ccc(OCCCCBr)cc2c1=O
InChIInChI=1S/C21H18BrF3O3/c1-13-19(26)17-12-16(27-11-3-2-10-22)8-9-18(17)28-20(13)14-4-6-15(7-5-14)21(23,24)25/h4-9,12H,2-3,10-11H2,1H3
InChIKeyOZACCISSQRRJGL-UHFFFAOYSA-N
MW455.27 g/mol
LogP6.34
Rot. Bonds6

About 6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one

6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one (PubChem CID 139992522) has the molecular formula C21H18BrF3O3 and a molecular weight of 455.27 g/mol. Its IUPAC name is 6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
PubChem CID139992522
Molecular FormulaC21H18BrF3O3
Molecular Weight455.27 g/mol
Exact Mass454.04
IUPAC Name6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)oc2ccc(OCCCCBr)cc2c1=O
InChIInChI=1S/C21H18BrF3O3/c1-13-19(26)17-12-16(27-11-3-2-10-22)8-9-18(17)28-20(13)14-4-6-15(7-5-14)21(23,24)25/h4-9,12H,2-3,10-11H2,1H3
InChIKeyOZACCISSQRRJGL-UHFFFAOYSA-N
XLogP6.34
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.27
LogP ≤ 56.34
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-[3-methyl-4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate
CID 139992536
3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one
CID 139992757
7-(3-bromopropoxy)-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992479
[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 51349518
3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 171061266
2-(6-bromohexoxy)dibenzofuran
CID 102246595
6-amino-2-(4-aminophenyl)-3-methylchromen-4-one
CID 139992819
N,N-diethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine
CID 22768868
2,7-bis(6-aminohexoxy)xanthen-9-one
CID 71716712
3-[4-(5-chloro-3-methyl-1-benzofuran-2-yl)phenoxy]-N,N-dimethylpropan-1-amine
CID 171638832
6-(3-bromopropoxy)-2-phenylchromen-4-one
CID 139992556

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The IUPAC name of 6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one (CID 139992522) is 6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one.
What is the SMILES notation for 6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The canonical SMILES for 6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one is Cc1c(-c2ccc(C(F)(F)F)cc2)oc2ccc(OCCCCBr)cc2c1=O.
What is the InChIKey of 6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The InChIKey is OZACCISSQRRJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3O3/c1-13-19(26)17-12-16(27-11-3-2-10-22)8-9-18(17)28-20(13)14-4-6-15(7-5-14)21(23,24)25/h4-9,12H,2-3,10-11H2,1H3.
What are the key properties of 6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one has a molecular weight of 455.27 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one is sourced from PubChem (CID 139992522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).