6-bromo-4-phenacyl-3,4-dihydrochromen-2-one

C17H13BrO3 — CID 102279135

IUPAC6-bromo-4-phenacyl-3,4-dihydrochromen-2-one
SMILESO=C1CC(CC(=O)c2ccccc2)c2cc(Br)ccc2O1
InChIInChI=1S/C17H13BrO3/c18-13-6-7-16-14(10-13)12(9-17(20)21-16)8-15(19)11-4-2-1-3-5-11/h1-7,10,12H,8-9H2
InChIKeyYYAFSZAAJVTOMZ-UHFFFAOYSA-N
MW345.19 g/mol
LogP4.11
Rot. Bonds3

About 6-bromo-4-phenacyl-3,4-dihydrochromen-2-one

6-bromo-4-phenacyl-3,4-dihydrochromen-2-one (PubChem CID 102279135) has the molecular formula C17H13BrO3 and a molecular weight of 345.19 g/mol. Its IUPAC name is 6-bromo-4-phenacyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name6-bromo-4-phenacyl-3,4-dihydrochromen-2-one
PubChem CID102279135
Molecular FormulaC17H13BrO3
Molecular Weight345.19 g/mol
Exact Mass344.00
IUPAC Name6-bromo-4-phenacyl-3,4-dihydrochromen-2-one
SMILESO=C1CC(CC(=O)c2ccccc2)c2cc(Br)ccc2O1
InChIInChI=1S/C17H13BrO3/c18-13-6-7-16-14(10-13)12(9-17(20)21-16)8-15(19)11-4-2-1-3-5-11/h1-7,10,12H,8-9H2
InChIKeyYYAFSZAAJVTOMZ-UHFFFAOYSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one
CID 102279128
1-phenyl-2-(9H-xanthen-9-yl)ethanone
CID 12510354
6-bromo-4-[2-(4-methoxyphenyl)-2-oxoethyl]spiro[4H-chromene-3,1'-cyclopentane]-2-one
CID 138374025
2-(3,4-dihydro-2H-chromen-4-yl)-1-phenylethanone
CID 104769745
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
(1S,1aS,7bS)-1a-[(1S,1aS,7bR)-1-benzoyl-6-bromo-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carbonyl]-1-benzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 124909984
(4R)-4-ethyl-6-methyl-3,4-dihydrochromen-2-one
CID 134944434
3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one
CID 2953177
(3R,4S)-3-benzoyl-6-bromo-4-(5-bromothiophen-2-yl)-3,4-dihydrochromen-2-one
CID 102368347
(4S)-4-phenacyl-3-phenylcyclopent-2-en-1-one
CID 102019954
1-methyl-3-phenacylpyrrolidine-2,5-dione
CID 71420234
(3R,4R)-3-benzoyl-6-bromo-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]-3,4-dihydrochromen-2-one
CID 98365474

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-phenacyl-3,4-dihydrochromen-2-one?
The IUPAC name of 6-bromo-4-phenacyl-3,4-dihydrochromen-2-one (CID 102279135) is 6-bromo-4-phenacyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 6-bromo-4-phenacyl-3,4-dihydrochromen-2-one?
The canonical SMILES for 6-bromo-4-phenacyl-3,4-dihydrochromen-2-one is O=C1CC(CC(=O)c2ccccc2)c2cc(Br)ccc2O1.
What is the InChIKey of 6-bromo-4-phenacyl-3,4-dihydrochromen-2-one?
The InChIKey is YYAFSZAAJVTOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO3/c18-13-6-7-16-14(10-13)12(9-17(20)21-16)8-15(19)11-4-2-1-3-5-11/h1-7,10,12H,8-9H2.
What are the key properties of 6-bromo-4-phenacyl-3,4-dihydrochromen-2-one?
6-bromo-4-phenacyl-3,4-dihydrochromen-2-one has a molecular weight of 345.19 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-phenacyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 102279135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).