[2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate

C16H18BrNO3 — CID 71383015

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate
SMILESN#CCCCCCCC(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO3/c17-14-9-7-13(8-10-14)15(19)12-21-16(20)6-4-2-1-3-5-11-18/h7-10H,1-6,12H2
InChIKeyVCWUYXAAGIRVKM-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.04
Rot. Bonds9

About [2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate

[2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate (PubChem CID 71383015) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate
PubChem CID71383015
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate
SMILESN#CCCCCCCC(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO3/c17-14-9-7-13(8-10-14)15(19)12-21-16(20)6-4-2-1-3-5-11-18/h7-10H,1-6,12H2
InChIKeyVCWUYXAAGIRVKM-UHFFFAOYSA-N
XLogP4.04
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate
CID 46209633
bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate
CID 3270757
[2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 3316882
8-(4-iodophenyl)-8-oxooctanenitrile
CID 24723848
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306375
6-(4-bromophenyl)-6-hydroxyiminohexanenitrile
CID 88812798
ethyl 13-cyanotridecanoate
CID 66560763
ethyl 6-cyanohexanoate
CID 24976
4-cyanobutyl 5-cyanopentanoate
CID 88549953
phenacyl octadecanoate
CID 14178755
phenacyl tetradecanoate
CID 15920280
[2-(4-bromophenyl)-2-oxoethyl] 8-[(2S,3R)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]octanoate
CID 177494658

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate (CID 71383015) is [2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate is N#CCCCCCCC(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate?
The InChIKey is VCWUYXAAGIRVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c17-14-9-7-13(8-10-14)15(19)12-21-16(20)6-4-2-1-3-5-11-18/h7-10H,1-6,12H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate?
[2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate has a molecular weight of 352.23 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate is sourced from PubChem (CID 71383015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).