7-[(2-bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one

C17H10BrF3O3 — CID 155663376

IUPAC7-[(2-bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(OCc3ccccc3Br)cc2o1
InChIInChI=1S/C17H10BrF3O3/c18-14-4-2-1-3-10(14)9-23-11-5-6-12-13(17(19,20)21)8-16(22)24-15(12)7-11/h1-8H,9H2
InChIKeyVHDXOIVOMGVLFO-UHFFFAOYSA-N
MW399.16 g/mol
LogP5.15
Rot. Bonds3

About 7-[(2-bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one

7-[(2-bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one (PubChem CID 155663376) has the molecular formula C17H10BrF3O3 and a molecular weight of 399.16 g/mol. Its IUPAC name is 7-[(2-bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[(2-bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
PubChem CID155663376
Molecular FormulaC17H10BrF3O3
Molecular Weight399.16 g/mol
Exact Mass397.98
IUPAC Name7-[(2-bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(OCc3ccccc3Br)cc2o1
InChIInChI=1S/C17H10BrF3O3/c18-14-4-2-1-3-10(14)9-23-11-5-6-12-13(17(19,20)21)8-16(22)24-15(12)7-11/h1-8H,9H2
InChIKeyVHDXOIVOMGVLFO-UHFFFAOYSA-N
XLogP5.15
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.16
LogP ≤ 55.15
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

7-Benzyloxy-4-trifluoromethylcoumarin
CID 848780
7-(benzyloxy)-2H-chromen-2-one
CID 910172
5,7-Dimethoxy-4-phenylchromen-2-one
CID 701671
7-Ethoxy-4-trifluoromethylcoumarin
CID 130779
7-Methoxy-4-trifluoromethylcoumarin
CID 688586
7-[(4-fluorophenyl)methoxy]-3,4-dimethyl-2H-chromen-2-one
CID 883300
7-[(4-Bromophenyl)methoxy]-4-methylchromen-2-one
CID 886539
7-[(4-bromophenyl)methoxy]-2H-chromen-2-one
CID 2629406
7-(benzyloxy)-3,4-dimethyl-2H-chromen-2-one
CID 882800
3,4-Dimethyl-7-(2-phenylethoxy)chromen-2-one
CID 10780131
7-(4-Methoxy-benzyloxy)-4-methyl-chromen-2-one
CID 804039
4-Methyl-7-(2-phenylethoxy)chromen-2-one
CID 854709

Frequently Asked Questions

What is the IUPAC name of 7-[(2-bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[(2-bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one (CID 155663376) is 7-[(2-bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[(2-bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[(2-bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one is O=c1cc(C(F)(F)F)c2ccc(OCc3ccccc3Br)cc2o1.
What is the InChIKey of 7-[(2-bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one?
The InChIKey is VHDXOIVOMGVLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3O3/c18-14-4-2-1-3-10(14)9-23-11-5-6-12-13(17(19,20)21)8-16(22)24-15(12)7-11/h1-8H,9H2.
What are the key properties of 7-[(2-bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one?
7-[(2-bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one has a molecular weight of 399.16 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-bromophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 155663376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).