2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione

C21H25NO5 — CID 20802543

IUPAC2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCCn1c(=O)oc2ccc(C(O)=C3C(=O)CC(C)(C)CC3=O)c(C)c21
InChIInChI=1S/C21H25NO5/c1-5-6-9-22-18-12(2)13(7-8-16(18)27-20(22)26)19(25)17-14(23)10-21(3,4)11-15(17)24/h7-8,25H,5-6,9-11H2,1-4H3
InChIKeyKFYKHPZSBOJMOV-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.93
Rot. Bonds4

About 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 20802543) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID20802543
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCCn1c(=O)oc2ccc(C(O)=C3C(=O)CC(C)(C)CC3=O)c(C)c21
InChIInChI=1S/C21H25NO5/c1-5-6-9-22-18-12(2)13(7-8-16(18)27-20(22)26)19(25)17-14(23)10-21(3,4)11-15(17)24/h7-8,25H,5-6,9-11H2,1-4H3
InChIKeyKFYKHPZSBOJMOV-UHFFFAOYSA-N
XLogP3.93
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 20802543) is 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione is CCCCn1c(=O)oc2ccc(C(O)=C3C(=O)CC(C)(C)CC3=O)c(C)c21.
What is the InChIKey of 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is KFYKHPZSBOJMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-5-6-9-22-18-12(2)13(7-8-16(18)27-20(22)26)19(25)17-14(23)10-21(3,4)11-15(17)24/h7-8,25H,5-6,9-11H2,1-4H3.
What are the key properties of 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 371.43 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 20802543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).