4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile

C19H21NO3 — CID 20986781

IUPAC4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCCOc1cccc(C)c1C
InChIInChI=1S/C19H21NO3/c1-4-21-19-12-16(13-20)8-9-18(19)23-11-10-22-17-7-5-6-14(2)15(17)3/h5-9,12H,4,10-11H2,1-3H3
InChIKeySGPBEQGTCFIFFI-UHFFFAOYSA-N
MW311.38 g/mol
LogP4.03
Rot. Bonds7

About 4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile

4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile (PubChem CID 20986781) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile.

Molecular Properties

Compound Name4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile
PubChem CID20986781
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCCOc1cccc(C)c1C
InChIInChI=1S/C19H21NO3/c1-4-21-19-12-16(13-20)8-9-18(19)23-11-10-22-17-7-5-6-14(2)15(17)3/h5-9,12H,4,10-11H2,1-3H3
InChIKeySGPBEQGTCFIFFI-UHFFFAOYSA-N
XLogP4.03
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.03
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

3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile
CID 2985466
4-[2-(2-acetylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 17488542
3-ethoxy-4-hexoxybenzonitrile
CID 20993567
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 20990229
3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
CID 56529428
3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
CID 65093173
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
3-ethoxy-4-[(2-methoxyphenyl)methoxy]benzonitrile
CID 60656824
3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile
CID 82137720
3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 82888429
4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
CID 43657436

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile?
The IUPAC name of 4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile (CID 20986781) is 4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile.
What is the SMILES notation for 4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile?
The canonical SMILES for 4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile is CCOc1cc(C#N)ccc1OCCOc1cccc(C)c1C.
What is the InChIKey of 4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile?
The InChIKey is SGPBEQGTCFIFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-4-21-19-12-16(13-20)8-9-18(19)23-11-10-22-17-7-5-6-14(2)15(17)3/h5-9,12H,4,10-11H2,1-3H3.
What are the key properties of 4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile?
4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile has a molecular weight of 311.38 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile is sourced from PubChem (CID 20986781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).