cyclopentyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate

C25H27NO6 — CID 67465796

IUPACcyclopentyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate
SMILESCOc1ccc(-c2cccc3c2CNC3=O)c(OC2(C(=O)OC3CCCC3)CC2)c1OC
InChIInChI=1S/C25H27NO6/c1-29-20-11-10-17(16-8-5-9-18-19(16)14-26-23(18)27)21(22(20)30-2)32-25(12-13-25)24(28)31-15-6-3-4-7-15/h5,8-11,15H,3-4,6-7,12-14H2,1-2H3,(H,26,27)
InChIKeyOVBYJPXKZMPMNJ-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.01
Rot. Bonds7

About cyclopentyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate

cyclopentyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate (PubChem CID 67465796) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is cyclopentyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate
PubChem CID67465796
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Namecyclopentyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate
SMILESCOc1ccc(-c2cccc3c2CNC3=O)c(OC2(C(=O)OC3CCCC3)CC2)c1OC
InChIInChI=1S/C25H27NO6/c1-29-20-11-10-17(16-8-5-9-18-19(16)14-26-23(18)27)21(22(20)30-2)32-25(12-13-25)24(28)31-15-6-3-4-7-15/h5,8-11,15H,3-4,6-7,12-14H2,1-2H3,(H,26,27)
InChIKeyOVBYJPXKZMPMNJ-UHFFFAOYSA-N
XLogP4.01
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate?
The IUPAC name of cyclopentyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate (CID 67465796) is cyclopentyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate.
What is the SMILES notation for cyclopentyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate?
The canonical SMILES for cyclopentyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate is COc1ccc(-c2cccc3c2CNC3=O)c(OC2(C(=O)OC3CCCC3)CC2)c1OC.
What is the InChIKey of cyclopentyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate?
The InChIKey is OVBYJPXKZMPMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-29-20-11-10-17(16-8-5-9-18-19(16)14-26-23(18)27)21(22(20)30-2)32-25(12-13-25)24(28)31-15-6-3-4-7-15/h5,8-11,15H,3-4,6-7,12-14H2,1-2H3,(H,26,27).
What are the key properties of cyclopentyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate?
cyclopentyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate is sourced from PubChem (CID 67465796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).