7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid

C26H24O5 — CID 87384020

IUPAC7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2ccc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)cc2oc1=O
InChIInChI=1S/C26H24O5/c27-22-4-3-17(9-21(22)26-11-14-5-15(12-26)7-16(6-14)13-26)18-1-2-19-8-20(24(28)29)25(30)31-23(19)10-18/h1-4,8-10,14-16,27H,5-7,11-13H2,(H,28,29)
InChIKeyJTHUDCQPROONQB-UHFFFAOYSA-N
MW416.47 g/mol
LogP5.33
Rot. Bonds3

About 7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid

7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid (PubChem CID 87384020) has the molecular formula C26H24O5 and a molecular weight of 416.47 g/mol. Its IUPAC name is 7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid
PubChem CID87384020
Molecular FormulaC26H24O5
Molecular Weight416.47 g/mol
Exact Mass416.16
IUPAC Name7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2ccc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)cc2oc1=O
InChIInChI=1S/C26H24O5/c27-22-4-3-17(9-21(22)26-11-14-5-15(12-26)7-16(6-14)13-26)18-1-2-19-8-20(24(28)29)25(30)31-23(19)10-18/h1-4,8-10,14-16,27H,5-7,11-13H2,(H,28,29)
InChIKeyJTHUDCQPROONQB-UHFFFAOYSA-N
XLogP5.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.33
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 7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid (CID 87384020) is 7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid is O=C(O)c1cc2ccc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)cc2oc1=O.
What is the InChIKey of 7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid?
The InChIKey is JTHUDCQPROONQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O5/c27-22-4-3-17(9-21(22)26-11-14-5-15(12-26)7-16(6-14)13-26)18-1-2-19-8-20(24(28)29)25(30)31-23(19)10-18/h1-4,8-10,14-16,27H,5-7,11-13H2,(H,28,29).
What are the key properties of 7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid?
7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid has a molecular weight of 416.47 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1-adamantyl)-4-hydroxyphenyl]-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 87384020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).