2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione

C20H21NO5 — CID 20802537

IUPAC2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESC=CCn1c(=O)oc2ccc(C(O)=C3C(=O)CC(C)(C)CC3=O)c(C)c21
InChIInChI=1S/C20H21NO5/c1-5-8-21-17-11(2)12(6-7-15(17)26-19(21)25)18(24)16-13(22)9-20(3,4)10-14(16)23/h5-7,24H,1,8-10H2,2-4H3
InChIKeyZGOULWJBUYXBJW-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.32
Rot. Bonds3

About 2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 20802537) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID20802537
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESC=CCn1c(=O)oc2ccc(C(O)=C3C(=O)CC(C)(C)CC3=O)c(C)c21
InChIInChI=1S/C20H21NO5/c1-5-8-21-17-11(2)12(6-7-15(17)26-19(21)25)18(24)16-13(22)9-20(3,4)10-14(16)23/h5-7,24H,1,8-10H2,2-4H3
InChIKeyZGOULWJBUYXBJW-UHFFFAOYSA-N
XLogP3.32
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 20802537) is 2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione is C=CCn1c(=O)oc2ccc(C(O)=C3C(=O)CC(C)(C)CC3=O)c(C)c21.
What is the InChIKey of 2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is ZGOULWJBUYXBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-5-8-21-17-11(2)12(6-7-15(17)26-19(21)25)18(24)16-13(22)9-20(3,4)10-14(16)23/h5-7,24H,1,8-10H2,2-4H3.
What are the key properties of 2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 355.39 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(4-methyl-2-oxo-3-prop-2-enyl-1,3-benzoxazol-5-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 20802537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).