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

C23H22BrF3O3 — CID 139992609

IUPAC6-(6-bromohexoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)oc2ccc(OCCCCCCBr)cc2c1=O
InChIInChI=1S/C23H22BrF3O3/c1-15-21(28)19-14-18(29-13-5-3-2-4-12-24)10-11-20(19)30-22(15)16-6-8-17(9-7-16)23(25,26)27/h6-11,14H,2-5,12-13H2,1H3
InChIKeyHUDAWFZMYIXVET-UHFFFAOYSA-N
MW483.32 g/mol
LogP7.12
Rot. Bonds8

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

6-(6-bromohexoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one (PubChem CID 139992609) has the molecular formula C23H22BrF3O3 and a molecular weight of 483.32 g/mol. Its IUPAC name is 6-(6-bromohexoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name6-(6-bromohexoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
PubChem CID139992609
Molecular FormulaC23H22BrF3O3
Molecular Weight483.32 g/mol
Exact Mass482.07
IUPAC Name6-(6-bromohexoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)oc2ccc(OCCCCCCBr)cc2c1=O
InChIInChI=1S/C23H22BrF3O3/c1-15-21(28)19-14-18(29-13-5-3-2-4-12-24)10-11-20(19)30-22(15)16-6-8-17(9-7-16)23(25,26)27/h6-11,14H,2-5,12-13H2,1H3
InChIKeyHUDAWFZMYIXVET-UHFFFAOYSA-N
XLogP7.12
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.32
LogP ≤ 57.12
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-(4-bromobutoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 139992522
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-(6-bromohexoxy)dibenzofuran
CID 102246595
[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
2,7-bis(6-aminohexoxy)xanthen-9-one
CID 71716712
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
acetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran
CID 161038813
6-[4-oxo-2-[4-(trifluoromethyl)phenyl]chromen-7-yl]oxyhexyl 3,5-diaminobenzoate
CID 139992709

Frequently Asked Questions

What is the IUPAC name of 6-(6-bromohexoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The IUPAC name of 6-(6-bromohexoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one (CID 139992609) is 6-(6-bromohexoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one.
What is the SMILES notation for 6-(6-bromohexoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The canonical SMILES for 6-(6-bromohexoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one is Cc1c(-c2ccc(C(F)(F)F)cc2)oc2ccc(OCCCCCCBr)cc2c1=O.
What is the InChIKey of 6-(6-bromohexoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The InChIKey is HUDAWFZMYIXVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF3O3/c1-15-21(28)19-14-18(29-13-5-3-2-4-12-24)10-11-20(19)30-22(15)16-6-8-17(9-7-16)23(25,26)27/h6-11,14H,2-5,12-13H2,1H3.
What are the key properties of 6-(6-bromohexoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
6-(6-bromohexoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one has a molecular weight of 483.32 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromohexoxy)-3-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one is sourced from PubChem (CID 139992609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).