ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine

C16H22BrNO4 — CID 123826611

IUPACethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
SMILESCCOC(=O)CCC(=O)CCC(=O)c1ccc(Br)cc1.CN
InChIInChI=1S/C15H17BrO4.CH5N/c1-2-20-15(19)10-8-13(17)7-9-14(18)11-3-5-12(16)6-4-11;1-2/h3-6H,2,7-10H2,1H3;2H2,1H3
InChIKeyWSQKCYBUCIRTOK-UHFFFAOYSA-N
MW372.26 g/mol
LogP2.90
Rot. Bonds8

About ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine

ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine (PubChem CID 123826611) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine.

Molecular Properties

Compound Nameethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
PubChem CID123826611
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Nameethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
SMILESCCOC(=O)CCC(=O)CCC(=O)c1ccc(Br)cc1.CN
InChIInChI=1S/C15H17BrO4.CH5N/c1-2-20-15(19)10-8-13(17)7-9-14(18)11-3-5-12(16)6-4-11;1-2/h3-6H,2,7-10H2,1H3;2H2,1H3
InChIKeyWSQKCYBUCIRTOK-UHFFFAOYSA-N
XLogP2.90
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]butanoate
CID 102603505
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306375
ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169481133
ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate
CID 169478270
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
[2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790856
ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
CID 103601084
3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate
CID 78769298
ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate
CID 24724324
ethyl 4-amino-4-(4-bromophenyl)butanoate
CID 60861000
ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine?
The IUPAC name of ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine (CID 123826611) is ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine.
What is the SMILES notation for ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine?
The canonical SMILES for ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine is CCOC(=O)CCC(=O)CCC(=O)c1ccc(Br)cc1.CN.
What is the InChIKey of ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine?
The InChIKey is WSQKCYBUCIRTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO4.CH5N/c1-2-20-15(19)10-8-13(17)7-9-14(18)11-3-5-12(16)6-4-11;1-2/h3-6H,2,7-10H2,1H3;2H2,1H3.
What are the key properties of ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine?
ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine has a molecular weight of 372.26 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine is sourced from PubChem (CID 123826611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).