7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one

C19H12BrF3O4 — CID 1332001

IUPAC7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
SMILESCc1c(OCC(=O)c2ccc(Br)cc2)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C19H12BrF3O4/c1-10-16(26-9-15(24)11-2-4-12(20)5-3-11)7-6-13-14(19(21,22)23)8-17(25)27-18(10)13/h2-8H,9H2,1H3
InChIKeyYKCDVBMIPALPEN-UHFFFAOYSA-N
MW441.20 g/mol
LogP5.14
Rot. Bonds4

About 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one

7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one (PubChem CID 1332001) has the molecular formula C19H12BrF3O4 and a molecular weight of 441.20 g/mol. Its IUPAC name is 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
PubChem CID1332001
Molecular FormulaC19H12BrF3O4
Molecular Weight441.20 g/mol
Exact Mass439.99
IUPAC Name7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
SMILESCc1c(OCC(=O)c2ccc(Br)cc2)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C19H12BrF3O4/c1-10-16(26-9-15(24)11-2-4-12(20)5-3-11)7-6-13-14(19(21,22)23)8-17(25)27-18(10)13/h2-8H,9H2,1H3
InChIKeyYKCDVBMIPALPEN-UHFFFAOYSA-N
XLogP5.14
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.20
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one
CID 19003657
7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one
CID 4914745
benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 1331944
7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 881569
8-methyl-7-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethoxy]-4-propylchromen-2-one
CID 2205601
2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetamide
CID 770817
7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one
CID 983934
4-butyl-8-methyl-7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 2292470
7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 1285264
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
CID 29394573
methyl 2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 4914970
5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 3710659

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one (CID 1332001) is 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one is Cc1c(OCC(=O)c2ccc(Br)cc2)ccc2c(C(F)(F)F)cc(=O)oc12.
What is the InChIKey of 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one?
The InChIKey is YKCDVBMIPALPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF3O4/c1-10-16(26-9-15(24)11-2-4-12(20)5-3-11)7-6-13-14(19(21,22)23)8-17(25)27-18(10)13/h2-8H,9H2,1H3.
What are the key properties of 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one?
7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one has a molecular weight of 441.20 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 1332001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).