2-[[4-(cyanomethoxy)-7-(methoxymethoxy)-9,10-dihydrophenanthren-2-yl]oxy]acetonitrile

C20H18N2O4 — CID 11245034

IUPAC2-[[4-(cyanomethoxy)-7-(methoxymethoxy)-9,10-dihydrophenanthren-2-yl]oxy]acetonitrile
SMILESCOCOc1ccc2c(c1)CCc1cc(OCC#N)cc(OCC#N)c1-2
InChIInChI=1S/C20H18N2O4/c1-23-13-26-16-4-5-18-14(10-16)2-3-15-11-17(24-8-6-21)12-19(20(15)18)25-9-7-22/h4-5,10-12H,2-3,8-9,13H2,1H3
InChIKeyOSEVBNAXHQUUME-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.24
Rot. Bonds7

About 2-[[4-(cyanomethoxy)-7-(methoxymethoxy)-9,10-dihydrophenanthren-2-yl]oxy]acetonitrile

2-[[4-(cyanomethoxy)-7-(methoxymethoxy)-9,10-dihydrophenanthren-2-yl]oxy]acetonitrile (PubChem CID 11245034) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[[4-(cyanomethoxy)-7-(methoxymethoxy)-9,10-dihydrophenanthren-2-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[4-(cyanomethoxy)-7-(methoxymethoxy)-9,10-dihydrophenanthren-2-yl]oxy]acetonitrile
PubChem CID11245034
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2-[[4-(cyanomethoxy)-7-(methoxymethoxy)-9,10-dihydrophenanthren-2-yl]oxy]acetonitrile
SMILESCOCOc1ccc2c(c1)CCc1cc(OCC#N)cc(OCC#N)c1-2
InChIInChI=1S/C20H18N2O4/c1-23-13-26-16-4-5-18-14(10-16)2-3-15-11-17(24-8-6-21)12-19(20(15)18)25-9-7-22/h4-5,10-12H,2-3,8-9,13H2,1H3
InChIKeyOSEVBNAXHQUUME-UHFFFAOYSA-N
XLogP3.24
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-(cyanomethoxy)-7-(methoxymethoxy)-9,10-dihydrophenanthren-2-yl]oxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyanomethoxy)-7-(methoxymethoxy)-9,10-dihydrophenanthren-2-yl]oxy]acetonitrile?
The IUPAC name of 2-[[4-(cyanomethoxy)-7-(methoxymethoxy)-9,10-dihydrophenanthren-2-yl]oxy]acetonitrile (CID 11245034) is 2-[[4-(cyanomethoxy)-7-(methoxymethoxy)-9,10-dihydrophenanthren-2-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[4-(cyanomethoxy)-7-(methoxymethoxy)-9,10-dihydrophenanthren-2-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[4-(cyanomethoxy)-7-(methoxymethoxy)-9,10-dihydrophenanthren-2-yl]oxy]acetonitrile is COCOc1ccc2c(c1)CCc1cc(OCC#N)cc(OCC#N)c1-2.
What is the InChIKey of 2-[[4-(cyanomethoxy)-7-(methoxymethoxy)-9,10-dihydrophenanthren-2-yl]oxy]acetonitrile?
The InChIKey is OSEVBNAXHQUUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-23-13-26-16-4-5-18-14(10-16)2-3-15-11-17(24-8-6-21)12-19(20(15)18)25-9-7-22/h4-5,10-12H,2-3,8-9,13H2,1H3.
What are the key properties of 2-[[4-(cyanomethoxy)-7-(methoxymethoxy)-9,10-dihydrophenanthren-2-yl]oxy]acetonitrile?
2-[[4-(cyanomethoxy)-7-(methoxymethoxy)-9,10-dihydrophenanthren-2-yl]oxy]acetonitrile has a molecular weight of 350.37 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyanomethoxy)-7-(methoxymethoxy)-9,10-dihydrophenanthren-2-yl]oxy]acetonitrile is sourced from PubChem (CID 11245034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).