4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile

C19H19NO3 — CID 59791049

IUPAC4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCc2ccc(OCOCC3CO3)cc2)cc1
InChIInChI=1S/C19H19NO3/c20-11-17-5-3-15(4-6-17)1-2-16-7-9-18(10-8-16)23-14-21-12-19-13-22-19/h3-10,19H,1-2,12-14H2
InChIKeyAJRMYOUNFUSJQK-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.10
Rot. Bonds8

About 4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile

4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile (PubChem CID 59791049) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile
PubChem CID59791049
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCc2ccc(OCOCC3CO3)cc2)cc1
InChIInChI=1S/C19H19NO3/c20-11-17-5-3-15(4-6-17)1-2-16-7-9-18(10-8-16)23-14-21-12-19-13-22-19/h3-10,19H,1-2,12-14H2
InChIKeyAJRMYOUNFUSJQK-UHFFFAOYSA-N
XLogP3.10
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2-(4-chlorophenyl)ethyl]phenoxy]methoxymethyl]oxirane
CID 59790958
2-[[4-[2-[4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]methoxymethyl]oxirane
CID 72562916
dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate
CID 173226911
2-[[4-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane
CID 86030430
4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile
CID 59790548
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[4-[2,3-difluoro-4-[4-(oxiran-2-ylmethoxymethoxy)phenyl]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790615
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
6-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethynyl]naphthalene-2-carbonitrile;6-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]naphthalene-2-carbonitrile
CID 90844518
2-[4-(oxiran-2-ylmethoxy)phenyl]ethyl-tritritiosilane
CID 140880612
2-[[4-[4-[2-[2-fluoro-4-(oxiran-2-ylmethoxymethoxy)phenyl]ethynyl]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790608
CID 59015330
CID 59015330

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile (CID 59791049) is 4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile is N#Cc1ccc(CCc2ccc(OCOCC3CO3)cc2)cc1.
What is the InChIKey of 4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile?
The InChIKey is AJRMYOUNFUSJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c20-11-17-5-3-15(4-6-17)1-2-16-7-9-18(10-8-16)23-14-21-12-19-13-22-19/h3-10,19H,1-2,12-14H2.
What are the key properties of 4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile?
4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile has a molecular weight of 309.37 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile is sourced from PubChem (CID 59791049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).