4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile

C17H14BrNO3 — CID 7993336

IUPAC4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO3/c1-2-21-17-9-12(10-19)3-8-16(17)22-11-15(20)13-4-6-14(18)7-5-13/h3-9H,2,11H2,1H3
InChIKeyAODJCQQGCJSDGY-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.98
Rot. Bonds6

About 4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile

4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile (PubChem CID 7993336) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile
PubChem CID7993336
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO3/c1-2-21-17-9-12(10-19)3-8-16(17)22-11-15(20)13-4-6-14(18)7-5-13/h3-9H,2,11H2,1H3
InChIKeyAODJCQQGCJSDGY-UHFFFAOYSA-N
XLogP3.98
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile
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3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 8676993
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
N-(4-bromo-2-methylphenyl)-2-(4-cyano-2-ethoxyphenoxy)acetamide
CID 7993139
4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 7252104
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile
CID 7757521
3-[2-(4-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760383
2-(5-bromo-2-methylphenoxy)-1-(4-ethoxyphenyl)ethanone
CID 107285034
2-(4-bromo-2-methylphenoxy)-1-(4-ethoxyphenyl)ethanone
CID 63566036
4-[(4-cyano-2-ethoxyphenoxy)methyl]benzamide
CID 51263900

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile?
The IUPAC name of 4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile (CID 7993336) is 4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile.
What is the SMILES notation for 4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile?
The canonical SMILES for 4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile is CCOc1cc(C#N)ccc1OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile?
The InChIKey is AODJCQQGCJSDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-2-21-17-9-12(10-19)3-8-16(17)22-11-15(20)13-4-6-14(18)7-5-13/h3-9H,2,11H2,1H3.
What are the key properties of 4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile?
4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile has a molecular weight of 360.21 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile is sourced from PubChem (CID 7993336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).