2-(3-ethoxycyclohexyl)oxy-3H-isoindol-1-one

C16H21NO3 — CID 151166905

IUPAC2-(3-ethoxycyclohexyl)oxy-3H-isoindol-1-one
SMILESCCOC1CCCC(ON2Cc3ccccc3C2=O)C1
InChIInChI=1S/C16H21NO3/c1-2-19-13-7-5-8-14(10-13)20-17-11-12-6-3-4-9-15(12)16(17)18/h3-4,6,9,13-14H,2,5,7-8,10-11H2,1H3
InChIKeyNBLHHCDVPARKKU-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.92
Rot. Bonds4

About 2-(3-ethoxycyclohexyl)oxy-3H-isoindol-1-one

2-(3-ethoxycyclohexyl)oxy-3H-isoindol-1-one (PubChem CID 151166905) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(3-ethoxycyclohexyl)oxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-ethoxycyclohexyl)oxy-3H-isoindol-1-one
PubChem CID151166905
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-(3-ethoxycyclohexyl)oxy-3H-isoindol-1-one
SMILESCCOC1CCCC(ON2Cc3ccccc3C2=O)C1
InChIInChI=1S/C16H21NO3/c1-2-19-13-7-5-8-14(10-13)20-17-11-12-6-3-4-9-15(12)16(17)18/h3-4,6,9,13-14H,2,5,7-8,10-11H2,1H3
InChIKeyNBLHHCDVPARKKU-UHFFFAOYSA-N
XLogP2.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxycyclohexyl)oxy-3H-isoindol-1-one?
The IUPAC name of 2-(3-ethoxycyclohexyl)oxy-3H-isoindol-1-one (CID 151166905) is 2-(3-ethoxycyclohexyl)oxy-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-ethoxycyclohexyl)oxy-3H-isoindol-1-one?
The canonical SMILES for 2-(3-ethoxycyclohexyl)oxy-3H-isoindol-1-one is CCOC1CCCC(ON2Cc3ccccc3C2=O)C1.
What is the InChIKey of 2-(3-ethoxycyclohexyl)oxy-3H-isoindol-1-one?
The InChIKey is NBLHHCDVPARKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-19-13-7-5-8-14(10-13)20-17-11-12-6-3-4-9-15(12)16(17)18/h3-4,6,9,13-14H,2,5,7-8,10-11H2,1H3.
What are the key properties of 2-(3-ethoxycyclohexyl)oxy-3H-isoindol-1-one?
2-(3-ethoxycyclohexyl)oxy-3H-isoindol-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxycyclohexyl)oxy-3H-isoindol-1-one is sourced from PubChem (CID 151166905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).