3-ethyl-5-(1-hydroxy-4-oxocyclohexyl)-1,3-benzoxazol-2-one

C15H17NO4 — CID 59541917

IUPAC3-ethyl-5-(1-hydroxy-4-oxocyclohexyl)-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2ccc(C3(O)CCC(=O)CC3)cc21
InChIInChI=1S/C15H17NO4/c1-2-16-12-9-10(3-4-13(12)20-14(16)18)15(19)7-5-11(17)6-8-15/h3-4,9,19H,2,5-8H2,1H3
InChIKeyACCANKCPXATYMK-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.95
Rot. Bonds2

About 3-ethyl-5-(1-hydroxy-4-oxocyclohexyl)-1,3-benzoxazol-2-one

3-ethyl-5-(1-hydroxy-4-oxocyclohexyl)-1,3-benzoxazol-2-one (PubChem CID 59541917) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-ethyl-5-(1-hydroxy-4-oxocyclohexyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-ethyl-5-(1-hydroxy-4-oxocyclohexyl)-1,3-benzoxazol-2-one
PubChem CID59541917
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-ethyl-5-(1-hydroxy-4-oxocyclohexyl)-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2ccc(C3(O)CCC(=O)CC3)cc21
InChIInChI=1S/C15H17NO4/c1-2-16-12-9-10(3-4-13(12)20-14(16)18)15(19)7-5-11(17)6-8-15/h3-4,9,19H,2,5-8H2,1H3
InChIKeyACCANKCPXATYMK-UHFFFAOYSA-N
XLogP1.95
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(1-hydroxy-4-oxocyclohexyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-ethyl-5-(1-hydroxy-4-oxocyclohexyl)-1,3-benzoxazol-2-one (CID 59541917) is 3-ethyl-5-(1-hydroxy-4-oxocyclohexyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-ethyl-5-(1-hydroxy-4-oxocyclohexyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-ethyl-5-(1-hydroxy-4-oxocyclohexyl)-1,3-benzoxazol-2-one is CCn1c(=O)oc2ccc(C3(O)CCC(=O)CC3)cc21.
What is the InChIKey of 3-ethyl-5-(1-hydroxy-4-oxocyclohexyl)-1,3-benzoxazol-2-one?
The InChIKey is ACCANKCPXATYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-2-16-12-9-10(3-4-13(12)20-14(16)18)15(19)7-5-11(17)6-8-15/h3-4,9,19H,2,5-8H2,1H3.
What are the key properties of 3-ethyl-5-(1-hydroxy-4-oxocyclohexyl)-1,3-benzoxazol-2-one?
3-ethyl-5-(1-hydroxy-4-oxocyclohexyl)-1,3-benzoxazol-2-one has a molecular weight of 275.30 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(1-hydroxy-4-oxocyclohexyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 59541917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).