7-bromo-3,3-dimethyl-2H-chromen-4-one;7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-ol

C22H24Br2O4 — CID 157120222

IUPAC7-bromo-3,3-dimethyl-2H-chromen-4-one;7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-ol
SMILESCC1(C)COc2cc(Br)ccc2C1=O.CC1(C)COc2cc(Br)ccc2C1O
InChIInChI=1S/C11H13BrO2.C11H11BrO2/c2*1-11(2)6-14-9-5-7(12)3-4-8(9)10(11)13/h3-5,10,13H,6H2,1-2H3;3-5H,6H2,1-2H3
InChIKeyAHWOMSPVEYIKKR-UHFFFAOYSA-N
MW512.24 g/mol
LogP5.95
Rot. Bonds

About 7-bromo-3,3-dimethyl-2H-chromen-4-one;7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-ol

7-bromo-3,3-dimethyl-2H-chromen-4-one;7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-ol (PubChem CID 157120222) has the molecular formula C22H24Br2O4 and a molecular weight of 512.24 g/mol. Its IUPAC name is 7-bromo-3,3-dimethyl-2H-chromen-4-one;7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name7-bromo-3,3-dimethyl-2H-chromen-4-one;7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-ol
PubChem CID157120222
Molecular FormulaC22H24Br2O4
Molecular Weight512.24 g/mol
Exact Mass510.00
IUPAC Name7-bromo-3,3-dimethyl-2H-chromen-4-one;7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-ol
SMILESCC1(C)COc2cc(Br)ccc2C1=O.CC1(C)COc2cc(Br)ccc2C1O
InChIInChI=1S/C11H13BrO2.C11H11BrO2/c2*1-11(2)6-14-9-5-7(12)3-4-8(9)10(11)13/h3-5,10,13H,6H2,1-2H3;3-5H,6H2,1-2H3
InChIKeyAHWOMSPVEYIKKR-UHFFFAOYSA-N
XLogP5.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.24
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-bromo-3,3-dimethyl-2H-chromen-4-one;7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-ol with MolForge

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Related Compounds

7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one
CID 165178364
5-bromo-2,2-dimethyl-1,3-dihydroinden-1-ol
CID 22349568
(3R,4R)-6-bromo-3-methyl-3-piperidin-1-yl-2,4-dihydrochromen-4-ol
CID 40544126
8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
CID 123478301
(4S)-4-(4-bromo-2-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187996
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate
CID 175830636
2-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 83913658
N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)acetamide
CID 165396334
3-hydroxy-4,4-dimethyl-3,5-dihydro-1,6-benzodioxonine-2,7-dione
CID 54067301
methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate
CID 146246442
(3-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293240
(4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293324

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,3-dimethyl-2H-chromen-4-one;7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-ol?
The IUPAC name of 7-bromo-3,3-dimethyl-2H-chromen-4-one;7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-ol (CID 157120222) is 7-bromo-3,3-dimethyl-2H-chromen-4-one;7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-ol.
What is the SMILES notation for 7-bromo-3,3-dimethyl-2H-chromen-4-one;7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-ol?
The canonical SMILES for 7-bromo-3,3-dimethyl-2H-chromen-4-one;7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-ol is CC1(C)COc2cc(Br)ccc2C1=O.CC1(C)COc2cc(Br)ccc2C1O.
What is the InChIKey of 7-bromo-3,3-dimethyl-2H-chromen-4-one;7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-ol?
The InChIKey is AHWOMSPVEYIKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2.C11H11BrO2/c2*1-11(2)6-14-9-5-7(12)3-4-8(9)10(11)13/h3-5,10,13H,6H2,1-2H3;3-5H,6H2,1-2H3.
What are the key properties of 7-bromo-3,3-dimethyl-2H-chromen-4-one;7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-ol?
7-bromo-3,3-dimethyl-2H-chromen-4-one;7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-ol has a molecular weight of 512.24 g/mol, XLogP of 5.95, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,3-dimethyl-2H-chromen-4-one;7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-ol is sourced from PubChem (CID 157120222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).