1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone

C20H23NO2 — CID 798572

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H23NO2/c1-15(2)16-7-9-19(10-8-16)23-14-20(22)21-12-11-17-5-3-4-6-18(17)13-21/h3-10,15H,11-14H2,1-2H3
InChIKeyBPBJDUJWSCCUQZ-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.77
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone (PubChem CID 798572) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone
PubChem CID798572
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H23NO2/c1-15(2)16-7-9-19(10-8-16)23-14-20(22)21-12-11-17-5-3-4-6-18(17)13-21/h3-10,15H,11-14H2,1-2H3
InChIKeyBPBJDUJWSCCUQZ-UHFFFAOYSA-N
XLogP3.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone (CID 798572) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone is CC(C)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone?
The InChIKey is BPBJDUJWSCCUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-15(2)16-7-9-19(10-8-16)23-14-20(22)21-12-11-17-5-3-4-6-18(17)13-21/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone has a molecular weight of 309.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 798572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).