3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one

C23H17BrO5 — CID 20999935

IUPAC3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one
SMILESCc1cc2oc(-c3ccco3)c(OCC(=O)c3ccc(Br)cc3)c(=O)c2cc1C
InChIInChI=1S/C23H17BrO5/c1-13-10-17-20(11-14(13)2)29-22(19-4-3-9-27-19)23(21(17)26)28-12-18(25)15-5-7-16(24)8-6-15/h3-11H,12H2,1-2H3
InChIKeyBOJBQPVDLRXAAR-UHFFFAOYSA-N
MW453.29 g/mol
LogP5.69
Rot. Bonds5

About 3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one

3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one (PubChem CID 20999935) has the molecular formula C23H17BrO5 and a molecular weight of 453.29 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one
PubChem CID20999935
Molecular FormulaC23H17BrO5
Molecular Weight453.29 g/mol
Exact Mass452.03
IUPAC Name3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one
SMILESCc1cc2oc(-c3ccco3)c(OCC(=O)c3ccc(Br)cc3)c(=O)c2cc1C
InChIInChI=1S/C23H17BrO5/c1-13-10-17-20(11-14(13)2)29-22(19-4-3-9-27-19)23(21(17)26)28-12-18(25)15-5-7-16(24)8-6-15/h3-11H,12H2,1-2H3
InChIKeyBOJBQPVDLRXAAR-UHFFFAOYSA-N
XLogP5.69
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.29
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate
CID 7742889
6-chloro-2-(furan-2-yl)-7-methyl-3-(2-oxopropoxy)chromen-4-one
CID 7747752
[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] acetate
CID 7742841
[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 20999926
methyl (2R)-2-[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl]oxypropanoate
CID 7742903
3-[(3,4-dichlorophenyl)methoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one
CID 7742926
6-chloro-2-(furan-2-yl)-3-(2-oxopropoxy)chromen-4-one
CID 7747177
3-(4,6-dimethylpyrimidin-2-yl)oxy-2-(furan-2-yl)-6,7-dimethylchromen-4-one
CID 1413736
2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetic acid
CID 7742761
1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone
CID 43425734
[2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 5-bromopyridine-3-carboxylate
CID 1409513
N-butan-2-yl-2-[6-chloro-2-(furan-2-yl)-4-oxochromen-3-yl]oxyacetamide
CID 21000703

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one?
The IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one (CID 20999935) is 3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one?
The canonical SMILES for 3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one is Cc1cc2oc(-c3ccco3)c(OCC(=O)c3ccc(Br)cc3)c(=O)c2cc1C.
What is the InChIKey of 3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one?
The InChIKey is BOJBQPVDLRXAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrO5/c1-13-10-17-20(11-14(13)2)29-22(19-4-3-9-27-19)23(21(17)26)28-12-18(25)15-5-7-16(24)8-6-15/h3-11H,12H2,1-2H3.
What are the key properties of 3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one?
3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one has a molecular weight of 453.29 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one is sourced from PubChem (CID 20999935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).