ethyl 3-(7-bromo-2-ethyl-4-oxo-3H-chromen-2-yl)propanoate

C16H19BrO4 — CID 142122616

IUPACethyl 3-(7-bromo-2-ethyl-4-oxo-3H-chromen-2-yl)propanoate
SMILESCCOC(=O)CCC1(CC)CC(=O)c2ccc(Br)cc2O1
InChIInChI=1S/C16H19BrO4/c1-3-16(8-7-15(19)20-4-2)10-13(18)12-6-5-11(17)9-14(12)21-16/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyHZDXBPYCUQGOJZ-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.91
Rot. Bonds5

About ethyl 3-(7-bromo-2-ethyl-4-oxo-3H-chromen-2-yl)propanoate

ethyl 3-(7-bromo-2-ethyl-4-oxo-3H-chromen-2-yl)propanoate (PubChem CID 142122616) has the molecular formula C16H19BrO4 and a molecular weight of 355.23 g/mol. Its IUPAC name is ethyl 3-(7-bromo-2-ethyl-4-oxo-3H-chromen-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(7-bromo-2-ethyl-4-oxo-3H-chromen-2-yl)propanoate
PubChem CID142122616
Molecular FormulaC16H19BrO4
Molecular Weight355.23 g/mol
Exact Mass354.05
IUPAC Nameethyl 3-(7-bromo-2-ethyl-4-oxo-3H-chromen-2-yl)propanoate
SMILESCCOC(=O)CCC1(CC)CC(=O)c2ccc(Br)cc2O1
InChIInChI=1S/C16H19BrO4/c1-3-16(8-7-15(19)20-4-2)10-13(18)12-6-5-11(17)9-14(12)21-16/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyHZDXBPYCUQGOJZ-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-diethyl-7-fluoro-3H-chromen-4-one
CID 67362507
6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one
CID 143944320
ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate
CID 2728596
ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate
CID 122396592
ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate
CID 67307314
6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one
CID 162265916
7-bromo-2'-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 114673264
ethyl 3-(1-amino-2-oxocyclopropyl)propanoate
CID 57247494
7-bromospiro[3H-chromene-2,4'-oxane]-4-one
CID 59898676
7-bromo-4'-methylspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 114673376
ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate
CID 15157459
3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid
CID 82019272

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-bromo-2-ethyl-4-oxo-3H-chromen-2-yl)propanoate?
The IUPAC name of ethyl 3-(7-bromo-2-ethyl-4-oxo-3H-chromen-2-yl)propanoate (CID 142122616) is ethyl 3-(7-bromo-2-ethyl-4-oxo-3H-chromen-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(7-bromo-2-ethyl-4-oxo-3H-chromen-2-yl)propanoate?
The canonical SMILES for ethyl 3-(7-bromo-2-ethyl-4-oxo-3H-chromen-2-yl)propanoate is CCOC(=O)CCC1(CC)CC(=O)c2ccc(Br)cc2O1.
What is the InChIKey of ethyl 3-(7-bromo-2-ethyl-4-oxo-3H-chromen-2-yl)propanoate?
The InChIKey is HZDXBPYCUQGOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO4/c1-3-16(8-7-15(19)20-4-2)10-13(18)12-6-5-11(17)9-14(12)21-16/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of ethyl 3-(7-bromo-2-ethyl-4-oxo-3H-chromen-2-yl)propanoate?
ethyl 3-(7-bromo-2-ethyl-4-oxo-3H-chromen-2-yl)propanoate has a molecular weight of 355.23 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-bromo-2-ethyl-4-oxo-3H-chromen-2-yl)propanoate is sourced from PubChem (CID 142122616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).