[3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

C31H31NO3 — CID 123703793

IUPAC[3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCC(C)COc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C31H31NO3/c1-22(2)20-34-27-14-16-28(17-15-27)35-21-26-18-24-9-3-4-10-25(24)19-32(26)31(33)30-13-7-11-23-8-5-6-12-29(23)30/h3-17,22,26H,18-21H2,1-2H3
InChIKeyTXCDXEHBUXGAEC-UHFFFAOYSA-N
MW465.59 g/mol
LogP6.52
Rot. Bonds7

About [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

[3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (PubChem CID 123703793) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
PubChem CID123703793
Molecular FormulaC31H31NO3
Molecular Weight465.59 g/mol
Exact Mass465.23
IUPAC Name[3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCC(C)COc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C31H31NO3/c1-22(2)20-34-27-14-16-28(17-15-27)35-21-26-18-24-9-3-4-10-25(24)19-32(26)31(33)30-13-7-11-23-8-5-6-12-29(23)30/h3-17,22,26H,18-21H2,1-2H3
InChIKeyTXCDXEHBUXGAEC-UHFFFAOYSA-N
XLogP6.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (CID 123703793) is [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is CC(C)COc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The InChIKey is TXCDXEHBUXGAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO3/c1-22(2)20-34-27-14-16-28(17-15-27)35-21-26-18-24-9-3-4-10-25(24)19-32(26)31(33)30-13-7-11-23-8-5-6-12-29(23)30/h3-17,22,26H,18-21H2,1-2H3.
What are the key properties of [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
[3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone has a molecular weight of 465.59 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 123703793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).