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

C29H27NO3 — CID 70685792

IUPAC[3-[(4-ethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCCOc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C29H27NO3/c1-2-32-25-14-16-26(17-15-25)33-20-24-18-22-9-3-4-10-23(22)19-30(24)29(31)28-13-7-11-21-8-5-6-12-27(21)28/h3-17,24H,2,18-20H2,1H3
InChIKeyYTXMNFMHCNNSIH-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.88
Rot. Bonds6

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

[3-[(4-ethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (PubChem CID 70685792) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is [3-[(4-ethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-[(4-ethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
PubChem CID70685792
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Name[3-[(4-ethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCCOc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C29H27NO3/c1-2-32-25-14-16-26(17-15-25)33-20-24-18-22-9-3-4-10-23(22)19-30(24)29(31)28-13-7-11-21-8-5-6-12-27(21)28/h3-17,24H,2,18-20H2,1H3
InChIKeyYTXMNFMHCNNSIH-UHFFFAOYSA-N
XLogP5.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-ethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-[(4-ethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (CID 70685792) is [3-[(4-ethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-[(4-ethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-[(4-ethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is CCOc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of [3-[(4-ethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The InChIKey is YTXMNFMHCNNSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3/c1-2-32-25-14-16-26(17-15-25)33-20-24-18-22-9-3-4-10-23(22)19-30(24)29(31)28-13-7-11-21-8-5-6-12-27(21)28/h3-17,24H,2,18-20H2,1H3.
What are the key properties of [3-[(4-ethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
[3-[(4-ethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone has a molecular weight of 437.54 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-ethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 70685792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).