3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile

C13H15NO3 — CID 141093693

IUPAC3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile
SMILESCOCCOCOc1ccc(C=CC#N)cc1
InChIInChI=1S/C13H15NO3/c1-15-9-10-16-11-17-13-6-4-12(5-7-13)3-2-8-14/h2-7H,9-11H2,1H3
InChIKeyFEIRLTZECJIINW-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.22
Rot. Bonds7

About 3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile

3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile (PubChem CID 141093693) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile
PubChem CID141093693
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile
SMILESCOCCOCOc1ccc(C=CC#N)cc1
InChIInChI=1S/C13H15NO3/c1-15-9-10-16-11-17-13-6-4-12(5-7-13)3-2-8-14/h2-7H,9-11H2,1H3
InChIKeyFEIRLTZECJIINW-UHFFFAOYSA-N
XLogP2.22
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 169484500
1-(methoxymethoxy)-4-[2-[4-(methoxymethoxy)phenyl]ethenyl]benzene
CID 5098450
3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4015877
4-(2-methoxyethoxymethoxy)phenol
CID 21223145
3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile
CID 72638566
(E)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 83477820
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 55206724
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19226980
1-(2-methoxyethoxy)-4-(3-methylbut-1-enyl)benzene
CID 76670582
(Z)-3-(4-ethylphenyl)prop-2-enenitrile
CID 56954563

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile (CID 141093693) is 3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile is COCCOCOc1ccc(C=CC#N)cc1.
What is the InChIKey of 3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile?
The InChIKey is FEIRLTZECJIINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-15-9-10-16-11-17-13-6-4-12(5-7-13)3-2-8-14/h2-7H,9-11H2,1H3.
What are the key properties of 3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile?
3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile has a molecular weight of 233.27 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 141093693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).