[4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone

C33H39NO5 — CID 131719639

IUPAC[4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone
SMILESCOCCOCOc1ccc(C#Cc2ccc(C(=O)N3CCOCC3)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H39NO5/c1-36-14-15-38-23-39-31-9-6-25(19-30(31)33-20-26-16-27(21-33)18-28(17-26)22-33)3-2-24-4-7-29(8-5-24)32(35)34-10-12-37-13-11-34/h4-9,19,26-28H,10-18,20-23H2,1H3
InChIKeyZQWODGIZYJRWKC-UHFFFAOYSA-N
MW529.68 g/mol
LogP5.03
Rot. Bonds8

About [4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone

[4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 131719639) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is [4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone
PubChem CID131719639
Molecular FormulaC33H39NO5
Molecular Weight529.68 g/mol
Exact Mass529.28
IUPAC Name[4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone
SMILESCOCCOCOc1ccc(C#Cc2ccc(C(=O)N3CCOCC3)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H39NO5/c1-36-14-15-38-23-39-31-9-6-25(19-30(31)33-20-26-16-27(21-33)18-28(17-26)22-33)3-2-24-4-7-29(8-5-24)32(35)34-10-12-37-13-11-34/h4-9,19,26-28H,10-18,20-23H2,1H3
InChIKeyZQWODGIZYJRWKC-UHFFFAOYSA-N
XLogP5.03
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide
CID 57126474
3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate
CID 159220930
1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone
CID 57060377
4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 67584306
methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate
CID 19063023
methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
CID 19063027
4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid
CID 10112471
1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane
CID 54475408
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid
CID 67626559
methyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate
CID 169098452
CID 87929987
CID 87929987

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone (CID 131719639) is [4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone is COCCOCOc1ccc(C#Cc2ccc(C(=O)N3CCOCC3)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is ZQWODGIZYJRWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO5/c1-36-14-15-38-23-39-31-9-6-25(19-30(31)33-20-26-16-27(21-33)18-28(17-26)22-33)3-2-24-4-7-29(8-5-24)32(35)34-10-12-37-13-11-34/h4-9,19,26-28H,10-18,20-23H2,1H3.
What are the key properties of [4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone?
[4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 529.68 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 131719639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).