4-(3-ethoxypropoxy)-3-methoxybenzonitrile

C13H17NO3 — CID 65175346

IUPAC4-(3-ethoxypropoxy)-3-methoxybenzonitrile
SMILESCCOCCCOc1ccc(C#N)cc1OC
InChIInChI=1S/C13H17NO3/c1-3-16-7-4-8-17-12-6-5-11(10-14)9-13(12)15-2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyMOINTQJTSWLZLM-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.37
Rot. Bonds7

About 4-(3-ethoxypropoxy)-3-methoxybenzonitrile

4-(3-ethoxypropoxy)-3-methoxybenzonitrile (PubChem CID 65175346) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-(3-ethoxypropoxy)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(3-ethoxypropoxy)-3-methoxybenzonitrile
PubChem CID65175346
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-(3-ethoxypropoxy)-3-methoxybenzonitrile
SMILESCCOCCCOc1ccc(C#N)cc1OC
InChIInChI=1S/C13H17NO3/c1-3-16-7-4-8-17-12-6-5-11(10-14)9-13(12)15-2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyMOINTQJTSWLZLM-UHFFFAOYSA-N
XLogP2.37
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.37
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

4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
4-(9-bromononoxy)-3-methoxybenzonitrile
CID 105343210
3-butoxy-4-methoxybenzonitrile
CID 147818177
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
CID 43807788
4-(3-ethoxypropylamino)-3-methoxybenzonitrile
CID 104848581
4-(3-ethoxypropoxy)-3-methoxyaniline
CID 65176717
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
3-methoxy-4-(2-methylprop-2-enoxy)benzonitrile
CID 2972917
3-ethoxy-4-hexoxybenzonitrile
CID 20993567
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxypropoxy)-3-methoxybenzonitrile?
The IUPAC name of 4-(3-ethoxypropoxy)-3-methoxybenzonitrile (CID 65175346) is 4-(3-ethoxypropoxy)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(3-ethoxypropoxy)-3-methoxybenzonitrile?
The canonical SMILES for 4-(3-ethoxypropoxy)-3-methoxybenzonitrile is CCOCCCOc1ccc(C#N)cc1OC.
What is the InChIKey of 4-(3-ethoxypropoxy)-3-methoxybenzonitrile?
The InChIKey is MOINTQJTSWLZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-16-7-4-8-17-12-6-5-11(10-14)9-13(12)15-2/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 4-(3-ethoxypropoxy)-3-methoxybenzonitrile?
4-(3-ethoxypropoxy)-3-methoxybenzonitrile has a molecular weight of 235.28 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxypropoxy)-3-methoxybenzonitrile is sourced from PubChem (CID 65175346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).