[3-(2-bromo-4-cyanophenoxy)phenyl]methyl acetate

C16H12BrNO3 — CID 142469752

IUPAC[3-(2-bromo-4-cyanophenoxy)phenyl]methyl acetate
SMILESCC(=O)OCc1cccc(Oc2ccc(C#N)cc2Br)c1
InChIInChI=1S/C16H12BrNO3/c1-11(19)20-10-13-3-2-4-14(7-13)21-16-6-5-12(9-18)8-15(16)17/h2-8H,10H2,1H3
InChIKeyQJMPTAZNKJIGPP-UHFFFAOYSA-N
MW346.18 g/mol
LogP4.18
Rot. Bonds4

About [3-(2-bromo-4-cyanophenoxy)phenyl]methyl acetate

[3-(2-bromo-4-cyanophenoxy)phenyl]methyl acetate (PubChem CID 142469752) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is [3-(2-bromo-4-cyanophenoxy)phenyl]methyl acetate.

Molecular Properties

Compound Name[3-(2-bromo-4-cyanophenoxy)phenyl]methyl acetate
PubChem CID142469752
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name[3-(2-bromo-4-cyanophenoxy)phenyl]methyl acetate
SMILESCC(=O)OCc1cccc(Oc2ccc(C#N)cc2Br)c1
InChIInChI=1S/C16H12BrNO3/c1-11(19)20-10-13-3-2-4-14(7-13)21-16-6-5-12(9-18)8-15(16)17/h2-8H,10H2,1H3
InChIKeyQJMPTAZNKJIGPP-UHFFFAOYSA-N
XLogP4.18
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[3-(methoxymethyl)phenoxy]benzonitrile
CID 82804116
1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone
CID 62910215
4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 103202022
3-bromo-4-(3,5-dimethylphenoxy)benzonitrile
CID 82797320
3-bromo-4-[3-(methoxymethyl)phenoxy]benzenesulfonamide
CID 63985144
methyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate
CID 139925060
4-(3-acetylphenoxy)-3-fluorobenzonitrile
CID 107665227
(3-cyanophenyl)methyl 2-bromobenzoate
CID 7476786
3-(2-amino-3-bromophenoxy)benzonitrile
CID 170702744
2-bromo-6-(3-ethylphenoxy)benzonitrile
CID 114881566
(3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate
CID 47718097
3-bromo-4-[4-(methylamino)phenoxy]benzonitrile
CID 82801460

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromo-4-cyanophenoxy)phenyl]methyl acetate?
The IUPAC name of [3-(2-bromo-4-cyanophenoxy)phenyl]methyl acetate (CID 142469752) is [3-(2-bromo-4-cyanophenoxy)phenyl]methyl acetate.
What is the SMILES notation for [3-(2-bromo-4-cyanophenoxy)phenyl]methyl acetate?
The canonical SMILES for [3-(2-bromo-4-cyanophenoxy)phenyl]methyl acetate is CC(=O)OCc1cccc(Oc2ccc(C#N)cc2Br)c1.
What is the InChIKey of [3-(2-bromo-4-cyanophenoxy)phenyl]methyl acetate?
The InChIKey is QJMPTAZNKJIGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c1-11(19)20-10-13-3-2-4-14(7-13)21-16-6-5-12(9-18)8-15(16)17/h2-8H,10H2,1H3.
What are the key properties of [3-(2-bromo-4-cyanophenoxy)phenyl]methyl acetate?
[3-(2-bromo-4-cyanophenoxy)phenyl]methyl acetate has a molecular weight of 346.18 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromo-4-cyanophenoxy)phenyl]methyl acetate is sourced from PubChem (CID 142469752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).