7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one

C18H17BrO3 — CID 127042315

IUPAC7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2ccc(OCc3cccc(Br)c3)cc2O1
InChIInChI=1S/C18H17BrO3/c1-18(2)10-16(20)15-7-6-14(9-17(15)22-18)21-11-12-4-3-5-13(19)8-12/h3-9H,10-11H2,1-2H3
InChIKeyKNFKGWFFUWDXON-UHFFFAOYSA-N
MW361.24 g/mol
LogP4.77
Rot. Bonds3

About 7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one

7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one (PubChem CID 127042315) has the molecular formula C18H17BrO3 and a molecular weight of 361.24 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one
PubChem CID127042315
Molecular FormulaC18H17BrO3
Molecular Weight361.24 g/mol
Exact Mass360.04
IUPAC Name7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2ccc(OCc3cccc(Br)c3)cc2O1
InChIInChI=1S/C18H17BrO3/c1-18(2)10-16(20)15-7-6-14(9-17(15)22-18)21-11-12-4-3-5-13(19)8-12/h3-9H,10-11H2,1-2H3
InChIKeyKNFKGWFFUWDXON-UHFFFAOYSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one
CID 127038000
7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one
CID 20570513
2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one
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2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one
CID 63774174
2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one
CID 112548369
7-(2,3-dichloroprop-2-enoxy)-2,2-dimethyl-3H-chromen-4-one
CID 79167757
7-hept-6-enoxy-2,2-dimethyl-3H-chromen-4-one
CID 107007272
ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate
CID 2728596
2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one
CID 62385499
7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one
CID 21311687
2-bromo-6-[(3-bromophenyl)methoxy]naphthalene
CID 7786828
6-bromo-7-ethoxy-2,2-dimethyl-3H-chromen-4-one
CID 22490922

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one?
The IUPAC name of 7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one (CID 127042315) is 7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one?
The canonical SMILES for 7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one is CC1(C)CC(=O)c2ccc(OCc3cccc(Br)c3)cc2O1.
What is the InChIKey of 7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one?
The InChIKey is KNFKGWFFUWDXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO3/c1-18(2)10-16(20)15-7-6-14(9-17(15)22-18)21-11-12-4-3-5-13(19)8-12/h3-9H,10-11H2,1-2H3.
What are the key properties of 7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one?
7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one has a molecular weight of 361.24 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 127042315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).