2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]pent-4-en-1-ol

C15H16F2N2O4 — CID 90284205

IUPAC2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]pent-4-en-1-ol
SMILESC=CCC(CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C15H16F2N2O4/c1-2-3-8(7-20)18-14-10-6-9(15-21-4-5-22-15)11(16)12(17)13(10)23-19-14/h2,6,8,15,20H,1,3-5,7H2,(H,18,19)
InChIKeyFLPROPAOMPKBMG-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.50
Rot. Bonds6

About 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]pent-4-en-1-ol

2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]pent-4-en-1-ol (PubChem CID 90284205) has the molecular formula C15H16F2N2O4 and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]pent-4-en-1-ol.

Molecular Properties

Compound Name2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]pent-4-en-1-ol
PubChem CID90284205
Molecular FormulaC15H16F2N2O4
Molecular Weight326.30 g/mol
Exact Mass326.11
IUPAC Name2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]pent-4-en-1-ol
SMILESC=CCC(CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12
InChIInChI=1S/C15H16F2N2O4/c1-2-3-8(7-20)18-14-10-6-9(15-21-4-5-22-15)11(16)12(17)13(10)23-19-14/h2,6,8,15,20H,1,3-5,7H2,(H,18,19)
InChIKeyFLPROPAOMPKBMG-UHFFFAOYSA-N
XLogP2.50
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]pent-4-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]pent-4-en-1-ol?
The IUPAC name of 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]pent-4-en-1-ol (CID 90284205) is 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]pent-4-en-1-ol.
What is the SMILES notation for 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]pent-4-en-1-ol?
The canonical SMILES for 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]pent-4-en-1-ol is C=CCC(CO)Nc1noc2c(F)c(F)c(C3OCCO3)cc12.
What is the InChIKey of 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]pent-4-en-1-ol?
The InChIKey is FLPROPAOMPKBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O4/c1-2-3-8(7-20)18-14-10-6-9(15-21-4-5-22-15)11(16)12(17)13(10)23-19-14/h2,6,8,15,20H,1,3-5,7H2,(H,18,19).
What are the key properties of 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]pent-4-en-1-ol?
2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]pent-4-en-1-ol has a molecular weight of 326.30 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]pent-4-en-1-ol is sourced from PubChem (CID 90284205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).