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

C24H29NO6 — CID 20802553

IUPAC6-[hydroxy-(4-methyl-2-oxo-3-pentyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCCCCCn1c(=O)oc2ccc(C(O)=C3C(=O)C(C)(C)C(=O)C(C)(C)C3=O)c(C)c21
InChIInChI=1S/C24H29NO6/c1-7-8-9-12-25-17-13(2)14(10-11-15(17)31-22(25)30)18(26)16-19(27)23(3,4)21(29)24(5,6)20(16)28/h10-11,26H,7-9,12H2,1-6H3
InChIKeyKWKFHAVGPNUUSM-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.14
Rot. Bonds5

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

6-[hydroxy-(4-methyl-2-oxo-3-pentyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 20802553) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 6-[hydroxy-(4-methyl-2-oxo-3-pentyl-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-pentyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID20802553
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name6-[hydroxy-(4-methyl-2-oxo-3-pentyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCCCCCn1c(=O)oc2ccc(C(O)=C3C(=O)C(C)(C)C(=O)C(C)(C)C3=O)c(C)c21
InChIInChI=1S/C24H29NO6/c1-7-8-9-12-25-17-13(2)14(10-11-15(17)31-22(25)30)18(26)16-19(27)23(3,4)21(29)24(5,6)20(16)28/h10-11,26H,7-9,12H2,1-6H3
InChIKeyKWKFHAVGPNUUSM-UHFFFAOYSA-N
XLogP4.14
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-pentyl-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-pentyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 20802553) is 6-[hydroxy-(4-methyl-2-oxo-3-pentyl-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-pentyl-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-pentyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is CCCCCn1c(=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-pentyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is KWKFHAVGPNUUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-7-8-9-12-25-17-13(2)14(10-11-15(17)31-22(25)30)18(26)16-19(27)23(3,4)21(29)24(5,6)20(16)28/h10-11,26H,7-9,12H2,1-6H3.
What are the key properties of 6-[hydroxy-(4-methyl-2-oxo-3-pentyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[hydroxy-(4-methyl-2-oxo-3-pentyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 427.50 g/mol, XLogP of 4.14, 5 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-pentyl-1,3-benzoxazol-5-yl)methylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 20802553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).