2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C26H29NO4 — CID 11293038

IUPAC2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCCOc1ccc(Oc2cccc(CN3CCc4cc(OC)c(OC)cc4C3)c2)cc1
InChIInChI=1S/C26H29NO4/c1-4-30-22-8-10-23(11-9-22)31-24-7-5-6-19(14-24)17-27-13-12-20-15-25(28-2)26(29-3)16-21(20)18-27/h5-11,14-16H,4,12-13,17-18H2,1-3H3
InChIKeyJEXLLLAPXMBELJ-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.45
Rot. Bonds8

About 2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 11293038) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID11293038
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCCOc1ccc(Oc2cccc(CN3CCc4cc(OC)c(OC)cc4C3)c2)cc1
InChIInChI=1S/C26H29NO4/c1-4-30-22-8-10-23(11-9-22)31-24-7-5-6-19(14-24)17-27-13-12-20-15-25(28-2)26(29-3)16-21(20)18-27/h5-11,14-16H,4,12-13,17-18H2,1-3H3
InChIKeyJEXLLLAPXMBELJ-UHFFFAOYSA-N
XLogP5.45
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 11213509
2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 11339783
2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 11373829
6,7-dimethoxy-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;1-[(3-phenoxyphenyl)methyl]-4-piperidin-1-ylpiperidine
CID 160999627
2-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 11373099
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
1-[(4-ethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 2168286
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 765023
2-[(3,5-difluorophenyl)methyl]-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 91109625
2-benzyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 24953254
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 10334860

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 11293038) is 2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is CCOc1ccc(Oc2cccc(CN3CCc4cc(OC)c(OC)cc4C3)c2)cc1.
What is the InChIKey of 2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is JEXLLLAPXMBELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-4-30-22-8-10-23(11-9-22)31-24-7-5-6-19(14-24)17-27-13-12-20-15-25(28-2)26(29-3)16-21(20)18-27/h5-11,14-16H,4,12-13,17-18H2,1-3H3.
What are the key properties of 2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 419.52 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11293038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).