2-[[4-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxyphenyl]methylidene]propanedinitrile

C20H26N2O3Si — CID 131740002

IUPAC2-[[4-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxyphenyl]methylidene]propanedinitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1COC[C@H]1Oc1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C20H26N2O3Si/c1-20(2,3)26(4,5)25-19-14-23-13-18(19)24-17-8-6-15(7-9-17)10-16(11-21)12-22/h6-10,18-19H,13-14H2,1-5H3/t18-,19-/m1/s1
InChIKeySLYRIEIVCLGZBD-RTBURBONSA-N
MW370.53 g/mol
LogP4.29
Rot. Bonds5

About 2-[[4-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxyphenyl]methylidene]propanedinitrile

2-[[4-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxyphenyl]methylidene]propanedinitrile (PubChem CID 131740002) has the molecular formula C20H26N2O3Si and a molecular weight of 370.53 g/mol. Its IUPAC name is 2-[[4-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxyphenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxyphenyl]methylidene]propanedinitrile
PubChem CID131740002
Molecular FormulaC20H26N2O3Si
Molecular Weight370.53 g/mol
Exact Mass370.17
IUPAC Name2-[[4-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxyphenyl]methylidene]propanedinitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1COC[C@H]1Oc1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C20H26N2O3Si/c1-20(2,3)26(4,5)25-19-14-23-13-18(19)24-17-8-6-15(7-9-17)10-16(11-21)12-22/h6-10,18-19H,13-14H2,1-5H3/t18-,19-/m1/s1
InChIKeySLYRIEIVCLGZBD-RTBURBONSA-N
XLogP4.29
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxyphenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxyphenyl]methylidene]propanedinitrile (CID 131740002) is 2-[[4-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxyphenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxyphenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxyphenyl]methylidene]propanedinitrile is CC(C)(C)[Si](C)(C)O[C@@H]1COC[C@H]1Oc1ccc(C=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[4-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxyphenyl]methylidene]propanedinitrile?
The InChIKey is SLYRIEIVCLGZBD-RTBURBONSA-N. The full InChI is InChI=1S/C20H26N2O3Si/c1-20(2,3)26(4,5)25-19-14-23-13-18(19)24-17-8-6-15(7-9-17)10-16(11-21)12-22/h6-10,18-19H,13-14H2,1-5H3/t18-,19-/m1/s1.
What are the key properties of 2-[[4-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxyphenyl]methylidene]propanedinitrile?
2-[[4-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxyphenyl]methylidene]propanedinitrile has a molecular weight of 370.53 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxyphenyl]methylidene]propanedinitrile is sourced from PubChem (CID 131740002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).