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

C28H25NO3 — CID 70685793

IUPAC[3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCOc1ccccc1OCC1Cc2ccccc2CN1C(=O)c1cccc2ccccc12
InChIInChI=1S/C28H25NO3/c1-31-26-15-6-7-16-27(26)32-19-23-17-21-10-2-3-11-22(21)18-29(23)28(30)25-14-8-12-20-9-4-5-13-24(20)25/h2-16,23H,17-19H2,1H3
InChIKeyDBHOIOXMNWQGBB-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.49
Rot. Bonds5

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

[3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (PubChem CID 70685793) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is [3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
PubChem CID70685793
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name[3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCOc1ccccc1OCC1Cc2ccccc2CN1C(=O)c1cccc2ccccc12
InChIInChI=1S/C28H25NO3/c1-31-26-15-6-7-16-27(26)32-19-23-17-21-10-2-3-11-22(21)18-29(23)28(30)25-14-8-12-20-9-4-5-13-24(20)25/h2-16,23H,17-19H2,1H3
InChIKeyDBHOIOXMNWQGBB-UHFFFAOYSA-N
XLogP5.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11784859
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CID 44249906
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CID 45487317
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CID 60168097
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CID 70683652
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CID 70685792
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CID 70685794

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (CID 70685793) is [3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is COc1ccccc1OCC1Cc2ccccc2CN1C(=O)c1cccc2ccccc12.
What is the InChIKey of [3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The InChIKey is DBHOIOXMNWQGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c1-31-26-15-6-7-16-27(26)32-19-23-17-21-10-2-3-11-22(21)18-29(23)28(30)25-14-8-12-20-9-4-5-13-24(20)25/h2-16,23H,17-19H2,1H3.
What are the key properties of [3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
[3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone has a molecular weight of 423.51 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 70685793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).