2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate

C26H27NO6 — CID 67467370

IUPAC2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OCC2(C(=O)OC(C)(C)C#N)CC2)c1OC
InChIInChI=1S/C26H27NO6/c1-25(2,14-27)33-24(29)26(12-13-26)15-32-22-19(9-11-21(30-3)23(22)31-4)16-6-5-7-18-17(16)8-10-20(18)28/h5-7,9,11H,8,10,12-13,15H2,1-4H3
InChIKeyJNNSDEDYMVXECT-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.50
Rot. Bonds8

About 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate

2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate (PubChem CID 67467370) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
PubChem CID67467370
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OCC2(C(=O)OC(C)(C)C#N)CC2)c1OC
InChIInChI=1S/C26H27NO6/c1-25(2,14-27)33-24(29)26(12-13-26)15-32-22-19(9-11-21(30-3)23(22)31-4)16-6-5-7-18-17(16)8-10-20(18)28/h5-7,9,11H,8,10,12-13,15H2,1-4H3
InChIKeyJNNSDEDYMVXECT-UHFFFAOYSA-N
XLogP4.50
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate 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-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
The IUPAC name of 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate (CID 67467370) is 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate is COc1ccc(-c2cccc3c2CCC3=O)c(OCC2(C(=O)OC(C)(C)C#N)CC2)c1OC.
What is the InChIKey of 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
The InChIKey is JNNSDEDYMVXECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c1-25(2,14-27)33-24(29)26(12-13-26)15-32-22-19(9-11-21(30-3)23(22)31-4)16-6-5-7-18-17(16)8-10-20(18)28/h5-7,9,11H,8,10,12-13,15H2,1-4H3.
What are the key properties of 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 67467370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).