6-bromo-4-(4-methoxyphenyl)-3-(trifluoromethyl)chromen-2-one

C17H10BrF3O3 — CID 164685131

IUPAC6-bromo-4-(4-methoxyphenyl)-3-(trifluoromethyl)chromen-2-one
SMILESCOc1ccc(-c2c(C(F)(F)F)c(=O)oc3ccc(Br)cc23)cc1
InChIInChI=1S/C17H10BrF3O3/c1-23-11-5-2-9(3-6-11)14-12-8-10(18)4-7-13(12)24-16(22)15(14)17(19,20)21/h2-8H,1H3
InChIKeyIXHJCTPYLTZXJE-UHFFFAOYSA-N
MW399.16 g/mol
LogP5.25
Rot. Bonds2

About 6-bromo-4-(4-methoxyphenyl)-3-(trifluoromethyl)chromen-2-one

6-bromo-4-(4-methoxyphenyl)-3-(trifluoromethyl)chromen-2-one (PubChem CID 164685131) has the molecular formula C17H10BrF3O3 and a molecular weight of 399.16 g/mol. Its IUPAC name is 6-bromo-4-(4-methoxyphenyl)-3-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name6-bromo-4-(4-methoxyphenyl)-3-(trifluoromethyl)chromen-2-one
PubChem CID164685131
Molecular FormulaC17H10BrF3O3
Molecular Weight399.16 g/mol
Exact Mass397.98
IUPAC Name6-bromo-4-(4-methoxyphenyl)-3-(trifluoromethyl)chromen-2-one
SMILESCOc1ccc(-c2c(C(F)(F)F)c(=O)oc3ccc(Br)cc23)cc1
InChIInChI=1S/C17H10BrF3O3/c1-23-11-5-2-9(3-6-11)14-12-8-10(18)4-7-13(12)24-16(22)15(14)17(19,20)21/h2-8H,1H3
InChIKeyIXHJCTPYLTZXJE-UHFFFAOYSA-N
XLogP5.25
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.16
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Bromo-4-methoxyphenyl)-6-methylchromen-2-one
CID 46847345
8-Bromo-6-methyl-3-(4''-methoxyphenyl)coumarin
CID 46933990
3-(3-Bromophenyl)-6-methylchromen-2-one
CID 46895501
6-Bromo-2H-chromen-2-one
CID 287181
7-[(4-Bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
CID 1332620
7-[(2-Bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
CID 155663376
3-(2-Bromophenyl)-6-methylcoumarin
CID 49864488
8-Bromo-6-methyl-3-phenylcoumarin
CID 46933989
7-[(3-Bromophenyl)methoxy]-4-methoxychromen-2-one
CID 76320916
7-[(3-Bromophenyl)methoxy]-4-ethoxychromen-2-one
CID 76324582
7-[(3-Bromophenyl)methoxy]-4-propoxychromen-2-one
CID 76328144
7-[(3-Bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
CID 155663352

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(4-methoxyphenyl)-3-(trifluoromethyl)chromen-2-one?
The IUPAC name of 6-bromo-4-(4-methoxyphenyl)-3-(trifluoromethyl)chromen-2-one (CID 164685131) is 6-bromo-4-(4-methoxyphenyl)-3-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 6-bromo-4-(4-methoxyphenyl)-3-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 6-bromo-4-(4-methoxyphenyl)-3-(trifluoromethyl)chromen-2-one is COc1ccc(-c2c(C(F)(F)F)c(=O)oc3ccc(Br)cc23)cc1.
What is the InChIKey of 6-bromo-4-(4-methoxyphenyl)-3-(trifluoromethyl)chromen-2-one?
The InChIKey is IXHJCTPYLTZXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3O3/c1-23-11-5-2-9(3-6-11)14-12-8-10(18)4-7-13(12)24-16(22)15(14)17(19,20)21/h2-8H,1H3.
What are the key properties of 6-bromo-4-(4-methoxyphenyl)-3-(trifluoromethyl)chromen-2-one?
6-bromo-4-(4-methoxyphenyl)-3-(trifluoromethyl)chromen-2-one has a molecular weight of 399.16 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(4-methoxyphenyl)-3-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 164685131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).