2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate

C27H29NO6 — CID 67466528

IUPAC2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate
SMILESCOc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC2(C(=O)OC(C)(C)C#N)CCC2)c1OC
InChIInChI=1S/C27H29NO6/c1-26(2,15-28)34-25(30)27(12-5-13-27)16-33-23-20(9-11-22(31-3)24(23)32-4)18-6-8-19-17(14-18)7-10-21(19)29/h6,8-9,11,14H,5,7,10,12-13,16H2,1-4H3
InChIKeySMLIHPJAUREFBS-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.89
Rot. Bonds8

About 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate

2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate (PubChem CID 67466528) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Name2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate
PubChem CID67466528
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate
SMILESCOc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC2(C(=O)OC(C)(C)C#N)CCC2)c1OC
InChIInChI=1S/C27H29NO6/c1-26(2,15-28)34-25(30)27(12-5-13-27)16-33-23-20(9-11-22(31-3)24(23)32-4)18-6-8-19-17(14-18)7-10-21(19)29/h6,8-9,11,14H,5,7,10,12-13,16H2,1-4H3
InChIKeySMLIHPJAUREFBS-UHFFFAOYSA-N
XLogP4.89
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
The IUPAC name of 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate (CID 67466528) is 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate is COc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC2(C(=O)OC(C)(C)C#N)CCC2)c1OC.
What is the InChIKey of 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
The InChIKey is SMLIHPJAUREFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6/c1-26(2,15-28)34-25(30)27(12-5-13-27)16-33-23-20(9-11-22(31-3)24(23)32-4)18-6-8-19-17(14-18)7-10-21(19)29/h6,8-9,11,14H,5,7,10,12-13,16H2,1-4H3.
What are the key properties of 2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 4.89, 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-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 67466528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).