2-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol

C17H21NO3 — CID 83210953

IUPAC2-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol
SMILESCOc1ccc(OCCn2cc3c(c2)C(O)CCC3)cc1
InChIInChI=1S/C17H21NO3/c1-20-14-5-7-15(8-6-14)21-10-9-18-11-13-3-2-4-17(19)16(13)12-18/h5-8,11-12,17,19H,2-4,9-10H2,1H3
InChIKeyPBVXFZYBERZYNJ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.95
Rot. Bonds5

About 2-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol

2-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol (PubChem CID 83210953) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol.

Molecular Properties

Compound Name2-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol
PubChem CID83210953
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol
SMILESCOc1ccc(OCCn2cc3c(c2)C(O)CCC3)cc1
InChIInChI=1S/C17H21NO3/c1-20-14-5-7-15(8-6-14)21-10-9-18-11-13-3-2-4-17(19)16(13)12-18/h5-8,11-12,17,19H,2-4,9-10H2,1H3
InChIKeyPBVXFZYBERZYNJ-UHFFFAOYSA-N
XLogP2.95
TPSA43.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol?
The IUPAC name of 2-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol (CID 83210953) is 2-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol.
What is the SMILES notation for 2-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol?
The canonical SMILES for 2-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol is COc1ccc(OCCn2cc3c(c2)C(O)CCC3)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol?
The InChIKey is PBVXFZYBERZYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-20-14-5-7-15(8-6-14)21-10-9-18-11-13-3-2-4-17(19)16(13)12-18/h5-8,11-12,17,19H,2-4,9-10H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol?
2-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol has a molecular weight of 287.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-ol is sourced from PubChem (CID 83210953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).