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

C17H17NO5 — CID 20802550

IUPAC2-[(3-ethyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione
SMILESCCn1c(=O)oc2ccc(C(O)=C3C(=O)CCCC3=O)c(C)c21
InChIInChI=1S/C17H17NO5/c1-3-18-15-9(2)10(7-8-13(15)23-17(18)22)16(21)14-11(19)5-4-6-12(14)20/h7-8,21H,3-6H2,1-2H3
InChIKeySNBVOEWIWNDWDG-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.51
Rot. Bonds2

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

2-[(3-ethyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione (PubChem CID 20802550) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[(3-ethyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(3-ethyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione
PubChem CID20802550
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name2-[(3-ethyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione
SMILESCCn1c(=O)oc2ccc(C(O)=C3C(=O)CCCC3=O)c(C)c21
InChIInChI=1S/C17H17NO5/c1-3-18-15-9(2)10(7-8-13(15)23-17(18)22)16(21)14-11(19)5-4-6-12(14)20/h7-8,21H,3-6H2,1-2H3
InChIKeySNBVOEWIWNDWDG-UHFFFAOYSA-N
XLogP2.51
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.51
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-ethyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[(3-ethyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione (CID 20802550) is 2-[(3-ethyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(3-ethyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[(3-ethyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione is CCn1c(=O)oc2ccc(C(O)=C3C(=O)CCCC3=O)c(C)c21.
What is the InChIKey of 2-[(3-ethyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione?
The InChIKey is SNBVOEWIWNDWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-3-18-15-9(2)10(7-8-13(15)23-17(18)22)16(21)14-11(19)5-4-6-12(14)20/h7-8,21H,3-6H2,1-2H3.
What are the key properties of 2-[(3-ethyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione?
2-[(3-ethyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione has a molecular weight of 315.33 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-4-methyl-2-oxo-1,3-benzoxazol-5-yl)-hydroxymethylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 20802550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).