[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

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

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Related Compounds

Fvxapsutpgihsl-uhfffaoysa-
CID 10740054
4-(6-hydroxy-1-(4-(2-(piperidin-1-yl)ethoxy)phenoxy)naphthalen-2-yl)-N,N-dimethylbenzamide
CID 11540768
2-(4-methoxybenzyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2939282
[(2S)-2-[2-(2,4-difluorophenoxy)ethyl]piperidin-1-yl]-(2-phenylphenyl)methanone
CID 56683774
[3-(4-Methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 1104784
4-{4-[(4-Ethoxyphenoxy)methyl]benzoyl}morpholine
CID 1231797
(6-(1-Isopropylpiperidin-4-yloxy)naphthalen-2-yl)(4-methylpiperidin-1-yl)methanone
CID 11703903
(6-(1-Isopropylpiperidin-4-yloxy)naphthalen-2-yl)(morpholino)methanone
CID 44249906
(6-(1-Isopropylpiperidin-4-yloxy)naphthalen-2-yl)(pyrrolidin-1-yl)methanone
CID 44578605
(6-(1-Isopropylpiperidin-4-yloxy)naphthalen-2-yl)(4-methoxypiperidin-1-yl)methanone
CID 45269440
(6-(1-Isopropylpyrrolidin-3-yloxy)naphthalen-2-yl)(4-methylpiperidin-1-yl)methanone
CID 45271981
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-naphthalen-1-yloxypropan-1-one
CID 45487317

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).