3-(3-hydroxypropyl)-6-(2-methoxyethenyl)-1,3-benzoxazol-2-one

C13H15NO4 — CID 123194596

IUPAC3-(3-hydroxypropyl)-6-(2-methoxyethenyl)-1,3-benzoxazol-2-one
SMILESCOC=Cc1ccc2c(c1)oc(=O)n2CCCO
InChIInChI=1S/C13H15NO4/c1-17-8-5-10-3-4-11-12(9-10)18-13(16)14(11)6-2-7-15/h3-5,8-9,15H,2,6-7H2,1H3
InChIKeyBETREZPZVRCVPB-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.59
Rot. Bonds5

About 3-(3-hydroxypropyl)-6-(2-methoxyethenyl)-1,3-benzoxazol-2-one

3-(3-hydroxypropyl)-6-(2-methoxyethenyl)-1,3-benzoxazol-2-one (PubChem CID 123194596) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-6-(2-methoxyethenyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-6-(2-methoxyethenyl)-1,3-benzoxazol-2-one
PubChem CID123194596
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-(3-hydroxypropyl)-6-(2-methoxyethenyl)-1,3-benzoxazol-2-one
SMILESCOC=Cc1ccc2c(c1)oc(=O)n2CCCO
InChIInChI=1S/C13H15NO4/c1-17-8-5-10-3-4-11-12(9-10)18-13(16)14(11)6-2-7-15/h3-5,8-9,15H,2,6-7H2,1H3
InChIKeyBETREZPZVRCVPB-UHFFFAOYSA-N
XLogP1.59
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-6-(2-methoxyethenyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-(3-hydroxypropyl)-6-(2-methoxyethenyl)-1,3-benzoxazol-2-one (CID 123194596) is 3-(3-hydroxypropyl)-6-(2-methoxyethenyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(3-hydroxypropyl)-6-(2-methoxyethenyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(3-hydroxypropyl)-6-(2-methoxyethenyl)-1,3-benzoxazol-2-one is COC=Cc1ccc2c(c1)oc(=O)n2CCCO.
What is the InChIKey of 3-(3-hydroxypropyl)-6-(2-methoxyethenyl)-1,3-benzoxazol-2-one?
The InChIKey is BETREZPZVRCVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-8-5-10-3-4-11-12(9-10)18-13(16)14(11)6-2-7-15/h3-5,8-9,15H,2,6-7H2,1H3.
What are the key properties of 3-(3-hydroxypropyl)-6-(2-methoxyethenyl)-1,3-benzoxazol-2-one?
3-(3-hydroxypropyl)-6-(2-methoxyethenyl)-1,3-benzoxazol-2-one has a molecular weight of 249.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-6-(2-methoxyethenyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 123194596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).