4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile

C17H16ClNO3 — CID 2985466

IUPAC4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C17H16ClNO3/c1-2-20-17-11-13(12-19)7-8-16(17)22-10-9-21-15-6-4-3-5-14(15)18/h3-8,11H,2,9-10H2,1H3
InChIKeyDCGPWLDNGNVKDL-UHFFFAOYSA-N
MW317.77 g/mol
LogP4.07
Rot. Bonds7

About 4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile

4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile (PubChem CID 2985466) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile.

Molecular Properties

Compound Name4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile
PubChem CID2985466
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C17H16ClNO3/c1-2-20-17-11-13(12-19)7-8-16(17)22-10-9-21-15-6-4-3-5-14(15)18/h3-8,11H,2,9-10H2,1H3
InChIKeyDCGPWLDNGNVKDL-UHFFFAOYSA-N
XLogP4.07
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 54.07
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
3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20987061
4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 20986781
4-[2-(2-acetylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 17488542
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 20990229
3-ethoxy-4-hexoxybenzonitrile
CID 20993567
3-ethoxy-4-[(2-methoxyphenyl)methoxy]benzonitrile
CID 60656824
4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile
CID 102616079
3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
CID 65093173
(4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate
CID 8800013
3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
CID 56529428
3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 82888429

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile?
The IUPAC name of 4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile (CID 2985466) is 4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile.
What is the SMILES notation for 4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile?
The canonical SMILES for 4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile is CCOc1cc(C#N)ccc1OCCOc1ccccc1Cl.
What is the InChIKey of 4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile?
The InChIKey is DCGPWLDNGNVKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-2-20-17-11-13(12-19)7-8-16(17)22-10-9-21-15-6-4-3-5-14(15)18/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile?
4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile has a molecular weight of 317.77 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile is sourced from PubChem (CID 2985466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).