2,7-ditert-butylxanthen-9-one

C21H24O2 — CID 10859809

IUPAC2,7-ditert-butylxanthen-9-one
SMILESCC(C)(C)c1ccc2oc3ccc(C(C)(C)C)cc3c(=O)c2c1
InChIInChI=1S/C21H24O2/c1-20(2,3)13-7-9-17-15(11-13)19(22)16-12-14(21(4,5)6)8-10-18(16)23-17/h7-12H,1-6H3
InChIKeyRGTOTJAQEZOESF-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.54
Rot. Bonds

About 2,7-ditert-butylxanthen-9-one

2,7-ditert-butylxanthen-9-one (PubChem CID 10859809) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2,7-ditert-butylxanthen-9-one.

Molecular Properties

Compound Name2,7-ditert-butylxanthen-9-one
PubChem CID10859809
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name2,7-ditert-butylxanthen-9-one
SMILESCC(C)(C)c1ccc2oc3ccc(C(C)(C)C)cc3c(=O)c2c1
InChIInChI=1S/C21H24O2/c1-20(2,3)13-7-9-17-15(11-13)19(22)16-12-14(21(4,5)6)8-10-18(16)23-17/h7-12H,1-6H3
InChIKeyRGTOTJAQEZOESF-UHFFFAOYSA-N
XLogP5.54
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 14914466
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CID 146176297
2-tert-butyl-5-methoxyxanthen-9-one
CID 164685848
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6-tert-butyl-4-hydroxychromen-2-one
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CID 12689259
3,9-ditert-butylindeno[1,2-b]fluorene-6,12-dione
CID 11784207
(3E)-3-[(Z)-but-2-enylidene]-6-tert-butyl-2-methylidenechromen-4-one
CID 89054156
2-acetamido-6-tert-butyl-4-oxochromene-3-carboxamide
CID 14151539
9-bromo-2-tert-butylbenzo[c]chromen-6-one
CID 102428910
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CID 164765359

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butylxanthen-9-one?
The IUPAC name of 2,7-ditert-butylxanthen-9-one (CID 10859809) is 2,7-ditert-butylxanthen-9-one.
What is the SMILES notation for 2,7-ditert-butylxanthen-9-one?
The canonical SMILES for 2,7-ditert-butylxanthen-9-one is CC(C)(C)c1ccc2oc3ccc(C(C)(C)C)cc3c(=O)c2c1.
What is the InChIKey of 2,7-ditert-butylxanthen-9-one?
The InChIKey is RGTOTJAQEZOESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-20(2,3)13-7-9-17-15(11-13)19(22)16-12-14(21(4,5)6)8-10-18(16)23-17/h7-12H,1-6H3.
What are the key properties of 2,7-ditert-butylxanthen-9-one?
2,7-ditert-butylxanthen-9-one has a molecular weight of 308.42 g/mol, XLogP of 5.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butylxanthen-9-one is sourced from PubChem (CID 10859809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).