6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one

C18H17BrO2 — CID 114674210

IUPAC6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one
SMILESCC1(CCc2ccccc2)CC(=O)c2cc(Br)ccc2O1
InChIInChI=1S/C18H17BrO2/c1-18(10-9-13-5-3-2-4-6-13)12-16(20)15-11-14(19)7-8-17(15)21-18/h2-8,11H,9-10,12H2,1H3
InChIKeyYFVHDJGAJBGBAE-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.81
Rot. Bonds3

About 6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one

6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one (PubChem CID 114674210) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one.

Molecular Properties

Compound Name6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one
PubChem CID114674210
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Name6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one
SMILESCC1(CCc2ccccc2)CC(=O)c2cc(Br)ccc2O1
InChIInChI=1S/C18H17BrO2/c1-18(10-9-13-5-3-2-4-6-13)12-16(20)15-11-14(19)7-8-17(15)21-18/h2-8,11H,9-10,12H2,1H3
InChIKeyYFVHDJGAJBGBAE-UHFFFAOYSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6'-bromospiro[1,3-dihydroindene-2,2'-3H-chromene]-4'-one
CID 58423986
6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one
CID 114674411
2-(2-methyl-4-oxo-6-phenyl-3H-chromen-2-yl)acetic acid
CID 82019255
2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 121218657
6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one
CID 155550976
6-hydroxy-2-(10-hydroxydecyl)-2-methyl-3H-chromen-4-one;6-hydroxy-2-(14-hydroxytetradecyl)-2-methyl-3H-chromen-4-one;6-hydroxy-2-(13-hydroxytridecyl)-2-methyl-3H-chromen-4-one;6-hydroxy-2-(11-hydroxyundecyl)-2-methyl-3H-chromen-4-one
CID 173079143
(2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one
CID 67533788
6-methoxy-2-methyl-2-propyl-3H-chromen-4-one
CID 114673953
(3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one
CID 102415186
6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one
CID 143944320
1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770141
(2S)-6-amino-2-ethyl-2-methyl-3H-chromen-4-one
CID 25417253

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one?
The IUPAC name of 6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one (CID 114674210) is 6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one.
What is the SMILES notation for 6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one?
The canonical SMILES for 6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one is CC1(CCc2ccccc2)CC(=O)c2cc(Br)ccc2O1.
What is the InChIKey of 6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one?
The InChIKey is YFVHDJGAJBGBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2/c1-18(10-9-13-5-3-2-4-6-13)12-16(20)15-11-14(19)7-8-17(15)21-18/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one?
6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one has a molecular weight of 345.24 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one is sourced from PubChem (CID 114674210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).