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

C29H33NO4 — CID 57126474

IUPAC4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide
SMILESCOCCOCOc1ccc(C#Cc2ccc(C(N)=O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H33NO4/c1-32-10-11-33-19-34-27-9-6-21(3-2-20-4-7-25(8-5-20)28(30)31)15-26(27)29-16-22-12-23(17-29)14-24(13-22)18-29/h4-9,15,22-24H,10-14,16-19H2,1H3,(H2,30,31)
InChIKeyCSSUPXATRZMYKZ-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.65
Rot. Bonds8

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

4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide (PubChem CID 57126474) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide.

Molecular Properties

Compound Name4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide
PubChem CID57126474
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide
SMILESCOCCOCOc1ccc(C#Cc2ccc(C(N)=O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H33NO4/c1-32-10-11-33-19-34-27-9-6-21(3-2-20-4-7-25(8-5-20)28(30)31)15-26(27)29-16-22-12-23(17-29)14-24(13-22)18-29/h4-9,15,22-24H,10-14,16-19H2,1H3,(H2,30,31)
InChIKeyCSSUPXATRZMYKZ-UHFFFAOYSA-N
XLogP4.65
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide?
The IUPAC name of 4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide (CID 57126474) is 4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide.
What is the SMILES notation for 4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide?
The canonical SMILES for 4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide is COCCOCOc1ccc(C#Cc2ccc(C(N)=O)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide?
The InChIKey is CSSUPXATRZMYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-32-10-11-33-19-34-27-9-6-21(3-2-20-4-7-25(8-5-20)28(30)31)15-26(27)29-16-22-12-23(17-29)14-24(13-22)18-29/h4-9,15,22-24H,10-14,16-19H2,1H3,(H2,30,31).
What are the key properties of 4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide?
4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide has a molecular weight of 459.59 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide is sourced from PubChem (CID 57126474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).