6-[hydroxy-(4-methyl-2-oxo-3-propyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

C22H25NO6 — CID 20802555

IUPAC6-[hydroxy-(4-methyl-2-oxo-3-propyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCCCn1c(=O)oc2ccc(C(O)=C3C(=O)C(C)(C)C(=O)C(C)(C)C3=O)c(C)c21
InChIInChI=1S/C22H25NO6/c1-7-10-23-15-11(2)12(8-9-13(15)29-20(23)28)16(24)14-17(25)21(3,4)19(27)22(5,6)18(14)26/h8-9,24H,7,10H2,1-6H3
InChIKeyXBNWXUFLWLPGHG-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.36
Rot. Bonds3

About 6-[hydroxy-(4-methyl-2-oxo-3-propyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

6-[hydroxy-(4-methyl-2-oxo-3-propyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 20802555) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 6-[hydroxy-(4-methyl-2-oxo-3-propyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-[hydroxy-(4-methyl-2-oxo-3-propyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID20802555
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name6-[hydroxy-(4-methyl-2-oxo-3-propyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCCCn1c(=O)oc2ccc(C(O)=C3C(=O)C(C)(C)C(=O)C(C)(C)C3=O)c(C)c21
InChIInChI=1S/C22H25NO6/c1-7-10-23-15-11(2)12(8-9-13(15)29-20(23)28)16(24)14-17(25)21(3,4)19(27)22(5,6)18(14)26/h8-9,24H,7,10H2,1-6H3
InChIKeyXBNWXUFLWLPGHG-UHFFFAOYSA-N
XLogP3.36
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-(4-methyl-2-oxo-3-propyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-[hydroxy-(4-methyl-2-oxo-3-propyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 20802555) is 6-[hydroxy-(4-methyl-2-oxo-3-propyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-[hydroxy-(4-methyl-2-oxo-3-propyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-[hydroxy-(4-methyl-2-oxo-3-propyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is CCCn1c(=O)oc2ccc(C(O)=C3C(=O)C(C)(C)C(=O)C(C)(C)C3=O)c(C)c21.
What is the InChIKey of 6-[hydroxy-(4-methyl-2-oxo-3-propyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is XBNWXUFLWLPGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-7-10-23-15-11(2)12(8-9-13(15)29-20(23)28)16(24)14-17(25)21(3,4)19(27)22(5,6)18(14)26/h8-9,24H,7,10H2,1-6H3.
What are the key properties of 6-[hydroxy-(4-methyl-2-oxo-3-propyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[hydroxy-(4-methyl-2-oxo-3-propyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 399.44 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy-(4-methyl-2-oxo-3-propyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 20802555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).