2-(1-adamantyl)-N-(4-hydroxy-2-oxochromen-3-yl)acetamide

C21H23NO4 — CID 54688427

IUPAC2-(1-adamantyl)-N-(4-hydroxy-2-oxochromen-3-yl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C21H23NO4/c23-17(11-21-8-12-5-13(9-21)7-14(6-12)10-21)22-18-19(24)15-3-1-2-4-16(15)26-20(18)25/h1-4,12-14,24H,5-11H2,(H,22,23)
InChIKeyCJPACTUIIXXXPO-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.04
Rot. Bonds3

About 2-(1-adamantyl)-N-(4-hydroxy-2-oxochromen-3-yl)acetamide

2-(1-adamantyl)-N-(4-hydroxy-2-oxochromen-3-yl)acetamide (PubChem CID 54688427) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(4-hydroxy-2-oxochromen-3-yl)acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(4-hydroxy-2-oxochromen-3-yl)acetamide
PubChem CID54688427
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-(1-adamantyl)-N-(4-hydroxy-2-oxochromen-3-yl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C21H23NO4/c23-17(11-21-8-12-5-13(9-21)7-14(6-12)10-21)22-18-19(24)15-3-1-2-4-16(15)26-20(18)25/h1-4,12-14,24H,5-11H2,(H,22,23)
InChIKeyCJPACTUIIXXXPO-UHFFFAOYSA-N
XLogP4.04
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-(4-hydroxy-2-oxochromen-3-yl)acetamide?
The IUPAC name of 2-(1-adamantyl)-N-(4-hydroxy-2-oxochromen-3-yl)acetamide (CID 54688427) is 2-(1-adamantyl)-N-(4-hydroxy-2-oxochromen-3-yl)acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(4-hydroxy-2-oxochromen-3-yl)acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-(4-hydroxy-2-oxochromen-3-yl)acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(O)c2ccccc2oc1=O.
What is the InChIKey of 2-(1-adamantyl)-N-(4-hydroxy-2-oxochromen-3-yl)acetamide?
The InChIKey is CJPACTUIIXXXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c23-17(11-21-8-12-5-13(9-21)7-14(6-12)10-21)22-18-19(24)15-3-1-2-4-16(15)26-20(18)25/h1-4,12-14,24H,5-11H2,(H,22,23).
What are the key properties of 2-(1-adamantyl)-N-(4-hydroxy-2-oxochromen-3-yl)acetamide?
2-(1-adamantyl)-N-(4-hydroxy-2-oxochromen-3-yl)acetamide has a molecular weight of 353.42 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(4-hydroxy-2-oxochromen-3-yl)acetamide is sourced from PubChem (CID 54688427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).