4-[2-[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]phenoxy]ethyl]morpholine

C36H45NO5 — CID 70230914

IUPAC4-[2-[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]phenoxy]ethyl]morpholine
SMILESCOCCOCOc1cc2ccc(-c3ccc(OCCN4CCOCC4)cc3)cc2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H45NO5/c1-38-14-15-40-25-42-35-21-31-3-2-30(29-4-6-33(7-5-29)41-13-10-37-8-11-39-12-9-37)19-32(31)20-34(35)36-22-26-16-27(23-36)18-28(17-26)24-36/h2-7,19-21,26-28H,8-18,22-25H2,1H3
InChIKeyBYAWFPDRSNYDOH-UHFFFAOYSA-N
MW571.76 g/mol
LogP6.68
Rot. Bonds12

About 4-[2-[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]phenoxy]ethyl]morpholine

4-[2-[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]phenoxy]ethyl]morpholine (PubChem CID 70230914) has the molecular formula C36H45NO5 and a molecular weight of 571.76 g/mol. Its IUPAC name is 4-[2-[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]phenoxy]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]phenoxy]ethyl]morpholine
PubChem CID70230914
Molecular FormulaC36H45NO5
Molecular Weight571.76 g/mol
Exact Mass571.33
IUPAC Name4-[2-[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]phenoxy]ethyl]morpholine
SMILESCOCCOCOc1cc2ccc(-c3ccc(OCCN4CCOCC4)cc3)cc2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H45NO5/c1-38-14-15-40-25-42-35-21-31-3-2-30(29-4-6-33(7-5-29)41-13-10-37-8-11-39-12-9-37)19-32(31)20-34(35)36-22-26-16-27(23-36)18-28(17-26)24-36/h2-7,19-21,26-28H,8-18,22-25H2,1H3
InChIKeyBYAWFPDRSNYDOH-UHFFFAOYSA-N
XLogP6.68
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid
CID 70230604
1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane
CID 54475408
4-[2-[4-(3-fluoro-4-methylphenyl)phenoxy]ethyl]morpholine
CID 123641546
1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone
CID 57060377
CID 87929987
CID 87929987
methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342
3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate
CID 159220930
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide
CID 57126474
4-[2-(4-buta-1,3-dien-2-ylphenoxy)ethyl]morpholine
CID 123489921
4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]morpholine
CID 135134424

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]phenoxy]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]phenoxy]ethyl]morpholine (CID 70230914) is 4-[2-[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]phenoxy]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]phenoxy]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]phenoxy]ethyl]morpholine is COCCOCOc1cc2ccc(-c3ccc(OCCN4CCOCC4)cc3)cc2cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[2-[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]phenoxy]ethyl]morpholine?
The InChIKey is BYAWFPDRSNYDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45NO5/c1-38-14-15-40-25-42-35-21-31-3-2-30(29-4-6-33(7-5-29)41-13-10-37-8-11-39-12-9-37)19-32(31)20-34(35)36-22-26-16-27(23-36)18-28(17-26)24-36/h2-7,19-21,26-28H,8-18,22-25H2,1H3.
What are the key properties of 4-[2-[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]phenoxy]ethyl]morpholine?
4-[2-[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]phenoxy]ethyl]morpholine has a molecular weight of 571.76 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]phenoxy]ethyl]morpholine is sourced from PubChem (CID 70230914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).