[2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 5-bromopyridine-3-carboxylate

C21H14BrNO5 — CID 1409513

IUPAC[2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 5-bromopyridine-3-carboxylate
SMILESCc1cc(C)c2oc(-c3ccco3)c(OC(=O)c3cncc(Br)c3)c(=O)c2c1
InChIInChI=1S/C21H14BrNO5/c1-11-6-12(2)18-15(7-11)17(24)20(19(27-18)16-4-3-5-26-16)28-21(25)13-8-14(22)10-23-9-13/h3-10H,1-2H3
InChIKeyKOQWIMRXEVTKKT-UHFFFAOYSA-N
MW440.25 g/mol
LogP5.05
Rot. Bonds3

About [2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 5-bromopyridine-3-carboxylate

[2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 5-bromopyridine-3-carboxylate (PubChem CID 1409513) has the molecular formula C21H14BrNO5 and a molecular weight of 440.25 g/mol. Its IUPAC name is [2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 5-bromopyridine-3-carboxylate
PubChem CID1409513
Molecular FormulaC21H14BrNO5
Molecular Weight440.25 g/mol
Exact Mass439.01
IUPAC Name[2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 5-bromopyridine-3-carboxylate
SMILESCc1cc(C)c2oc(-c3ccco3)c(OC(=O)c3cncc(Br)c3)c(=O)c2c1
InChIInChI=1S/C21H14BrNO5/c1-11-6-12(2)18-15(7-11)17(24)20(19(27-18)16-4-3-5-26-16)28-21(25)13-8-14(22)10-23-9-13/h3-10H,1-2H3
InChIKeyKOQWIMRXEVTKKT-UHFFFAOYSA-N
XLogP5.05
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.25
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] benzoate
CID 1409504
[2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] acetate
CID 1409502
[2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 2-(4-methoxyphenoxy)acetate
CID 1409522
2-(furan-2-yl)-6,8-dimethyl-3-[(3-methylphenyl)methoxy]chromen-4-one
CID 1413285
[2-(2-chlorophenyl)-6,8-dimethyl-4-oxochromen-3-yl] pyridine-3-carboxylate
CID 1409360
(2,6-dimethylphenyl) 5-bromopyridine-3-carboxylate
CID 8765718
3-[(2-fluorophenyl)methoxy]-2-(furan-2-yl)-6,8-dimethylchromen-4-one
CID 1413307
[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 20999926
(3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate
CID 18075287
3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one
CID 20999935
[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] acetate
CID 7742841
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate
CID 1185774

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 5-bromopyridine-3-carboxylate (CID 1409513) is [2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 5-bromopyridine-3-carboxylate is Cc1cc(C)c2oc(-c3ccco3)c(OC(=O)c3cncc(Br)c3)c(=O)c2c1.
What is the InChIKey of [2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 5-bromopyridine-3-carboxylate?
The InChIKey is KOQWIMRXEVTKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNO5/c1-11-6-12(2)18-15(7-11)17(24)20(19(27-18)16-4-3-5-26-16)28-21(25)13-8-14(22)10-23-9-13/h3-10H,1-2H3.
What are the key properties of [2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 5-bromopyridine-3-carboxylate?
[2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 5-bromopyridine-3-carboxylate has a molecular weight of 440.25 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 1409513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).