(4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate

C18H16BrNO5 — CID 9140937

IUPAC(4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
SMILESCOc1cc(COC(=O)COc2ccc(C#N)cc2)c(OC)cc1Br
InChIInChI=1S/C18H16BrNO5/c1-22-16-8-15(19)17(23-2)7-13(16)10-25-18(21)11-24-14-5-3-12(9-20)4-6-14/h3-8H,10-11H2,1-2H3
InChIKeyXXVCGPJMCPQRNW-UHFFFAOYSA-N
MW406.23 g/mol
LogP3.46
Rot. Bonds7

About (4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate

(4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate (PubChem CID 9140937) has the molecular formula C18H16BrNO5 and a molecular weight of 406.23 g/mol. Its IUPAC name is (4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name(4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
PubChem CID9140937
Molecular FormulaC18H16BrNO5
Molecular Weight406.23 g/mol
Exact Mass405.02
IUPAC Name(4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
SMILESCOc1cc(COC(=O)COc2ccc(C#N)cc2)c(OC)cc1Br
InChIInChI=1S/C18H16BrNO5/c1-22-16-8-15(19)17(23-2)7-13(16)10-25-18(21)11-24-14-5-3-12(9-20)4-6-14/h3-8H,10-11H2,1-2H3
InChIKeyXXVCGPJMCPQRNW-UHFFFAOYSA-N
XLogP3.46
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-bromo-2,5-dimethoxyphenyl)methyl 2-(2-cyanophenoxy)acetate
CID 9275038
(3-fluoro-4-methoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 7843015
(5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9141014
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415836
4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile
CID 18143067
(4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 7843363
2-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-4-methoxybenzamide
CID 18143078
(3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9141415
(4-cyanophenyl)methyl 2-(2-bromo-4,5-diethoxyphenyl)acetate
CID 8536200
2-(4-cyanophenoxy)ethyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 30062305
(5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 8510311
(2-amino-2-oxoethyl) 2-(4-cyanophenoxy)acetate
CID 2098514

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate?
The IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate (CID 9140937) is (4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for (4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate?
The canonical SMILES for (4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate is COc1cc(COC(=O)COc2ccc(C#N)cc2)c(OC)cc1Br.
What is the InChIKey of (4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate?
The InChIKey is XXVCGPJMCPQRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO5/c1-22-16-8-15(19)17(23-2)7-13(16)10-25-18(21)11-24-14-5-3-12(9-20)4-6-14/h3-8H,10-11H2,1-2H3.
What are the key properties of (4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate?
(4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate has a molecular weight of 406.23 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,5-dimethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 9140937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).