6-[3-(2-adamantyl)-4-hydroxyphenyl]-N-hydroxynaphthalene-2-carboxamide

C27H27NO3 — CID 89058674

IUPAC6-[3-(2-adamantyl)-4-hydroxyphenyl]-N-hydroxynaphthalene-2-carboxamide
SMILESO=C(NO)c1ccc2cc(-c3ccc(O)c(C4C5CC6CC(C5)CC4C6)c3)ccc2c1
InChIInChI=1S/C27H27NO3/c29-25-6-5-20(14-24(25)26-22-8-15-7-16(10-22)11-23(26)9-15)18-1-2-19-13-21(27(30)28-31)4-3-17(19)12-18/h1-6,12-16,22-23,26,29,31H,7-11H2,(H,28,30)
InChIKeyHGWRSFUSLYZFED-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.87
Rot. Bonds3

About 6-[3-(2-adamantyl)-4-hydroxyphenyl]-N-hydroxynaphthalene-2-carboxamide

6-[3-(2-adamantyl)-4-hydroxyphenyl]-N-hydroxynaphthalene-2-carboxamide (PubChem CID 89058674) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 6-[3-(2-adamantyl)-4-hydroxyphenyl]-N-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name6-[3-(2-adamantyl)-4-hydroxyphenyl]-N-hydroxynaphthalene-2-carboxamide
PubChem CID89058674
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name6-[3-(2-adamantyl)-4-hydroxyphenyl]-N-hydroxynaphthalene-2-carboxamide
SMILESO=C(NO)c1ccc2cc(-c3ccc(O)c(C4C5CC6CC(C5)CC4C6)c3)ccc2c1
InChIInChI=1S/C27H27NO3/c29-25-6-5-20(14-24(25)26-22-8-15-7-16(10-22)11-23(26)9-15)18-1-2-19-13-21(27(30)28-31)4-3-17(19)12-18/h1-6,12-16,22-23,26,29,31H,7-11H2,(H,28,30)
InChIKeyHGWRSFUSLYZFED-UHFFFAOYSA-N
XLogP5.87
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-adamantyl)-4-hydroxyphenyl]-N-hydroxynaphthalene-2-carboxamide?
The IUPAC name of 6-[3-(2-adamantyl)-4-hydroxyphenyl]-N-hydroxynaphthalene-2-carboxamide (CID 89058674) is 6-[3-(2-adamantyl)-4-hydroxyphenyl]-N-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for 6-[3-(2-adamantyl)-4-hydroxyphenyl]-N-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for 6-[3-(2-adamantyl)-4-hydroxyphenyl]-N-hydroxynaphthalene-2-carboxamide is O=C(NO)c1ccc2cc(-c3ccc(O)c(C4C5CC6CC(C5)CC4C6)c3)ccc2c1.
What is the InChIKey of 6-[3-(2-adamantyl)-4-hydroxyphenyl]-N-hydroxynaphthalene-2-carboxamide?
The InChIKey is HGWRSFUSLYZFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c29-25-6-5-20(14-24(25)26-22-8-15-7-16(10-22)11-23(26)9-15)18-1-2-19-13-21(27(30)28-31)4-3-17(19)12-18/h1-6,12-16,22-23,26,29,31H,7-11H2,(H,28,30).
What are the key properties of 6-[3-(2-adamantyl)-4-hydroxyphenyl]-N-hydroxynaphthalene-2-carboxamide?
6-[3-(2-adamantyl)-4-hydroxyphenyl]-N-hydroxynaphthalene-2-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 5.87, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-adamantyl)-4-hydroxyphenyl]-N-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 89058674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).