4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile

C16H14BrNO2 — CID 22681511

IUPAC4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO2/c1-2-19-16-9-13(10-18)5-8-15(16)20-11-12-3-6-14(17)7-4-12/h3-9H,2,11H2,1H3
InChIKeyUNOKVXMVSMYLNR-UHFFFAOYSA-N
MW332.20 g/mol
LogP4.30
Rot. Bonds5

About 4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile

4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile (PubChem CID 22681511) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile.

Molecular Properties

Compound Name4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
PubChem CID22681511
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO2/c1-2-19-16-9-13(10-18)5-8-15(16)20-11-12-3-6-14(17)7-4-12/h3-9H,2,11H2,1H3
InChIKeyUNOKVXMVSMYLNR-UHFFFAOYSA-N
XLogP4.30
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile
CID 60650936
3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 110005223
4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile
CID 115580571
4-[(5-bromo-2-pyridinyl)methoxy]-3-ethoxybenzonitrile
CID 104797266
4-[(4-cyano-2-ethoxyphenoxy)methyl]benzamide
CID 51263900
[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methanamine
CID 60878481
4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile
CID 7993336
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
3-ethoxy-4-(1,2-oxazol-4-ylmethoxy)benzonitrile
CID 61230060
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
CID 78937287
3-ethoxy-4-[(1-ethylpyrazol-4-yl)methoxy]benzonitrile
CID 62127952
4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile
CID 18143067

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile?
The IUPAC name of 4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile (CID 22681511) is 4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile.
What is the SMILES notation for 4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile?
The canonical SMILES for 4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile is CCOc1cc(C#N)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile?
The InChIKey is UNOKVXMVSMYLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-2-19-16-9-13(10-18)5-8-15(16)20-11-12-3-6-14(17)7-4-12/h3-9H,2,11H2,1H3.
What are the key properties of 4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile?
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile has a molecular weight of 332.20 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile is sourced from PubChem (CID 22681511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).