3-[(1Z,3E)-4-(4-fluorophenyl)-2-hydroxybuta-1,3-dienyl]-1,4-benzoxazin-2-one

C18H12FNO3 — CID 135451172

IUPAC3-[(1Z,3E)-4-(4-fluorophenyl)-2-hydroxybuta-1,3-dienyl]-1,4-benzoxazin-2-one
SMILESO=c1oc2ccccc2nc1/C=C(O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C18H12FNO3/c19-13-8-5-12(6-9-13)7-10-14(21)11-16-18(22)23-17-4-2-1-3-15(17)20-16/h1-11,21H/b10-7+,14-11-
InChIKeyIIPJPUJXHJMBLM-KSMSJBKCSA-N
MW309.30 g/mol
LogP3.94
Rot. Bonds3

About 3-[(1Z,3E)-4-(4-fluorophenyl)-2-hydroxybuta-1,3-dienyl]-1,4-benzoxazin-2-one

3-[(1Z,3E)-4-(4-fluorophenyl)-2-hydroxybuta-1,3-dienyl]-1,4-benzoxazin-2-one (PubChem CID 135451172) has the molecular formula C18H12FNO3 and a molecular weight of 309.30 g/mol. Its IUPAC name is 3-[(1Z,3E)-4-(4-fluorophenyl)-2-hydroxybuta-1,3-dienyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(1Z,3E)-4-(4-fluorophenyl)-2-hydroxybuta-1,3-dienyl]-1,4-benzoxazin-2-one
PubChem CID135451172
Molecular FormulaC18H12FNO3
Molecular Weight309.30 g/mol
Exact Mass309.08
IUPAC Name3-[(1Z,3E)-4-(4-fluorophenyl)-2-hydroxybuta-1,3-dienyl]-1,4-benzoxazin-2-one
SMILESO=c1oc2ccccc2nc1/C=C(O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C18H12FNO3/c19-13-8-5-12(6-9-13)7-10-14(21)11-16-18(22)23-17-4-2-1-3-15(17)20-16/h1-11,21H/b10-7+,14-11-
InChIKeyIIPJPUJXHJMBLM-KSMSJBKCSA-N
XLogP3.94
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1Z,3E)-4-(4-fluorophenyl)-2-hydroxybuta-1,3-dienyl]-1,4-benzoxazin-2-one 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 3-[(1Z,3E)-4-(4-fluorophenyl)-2-hydroxybuta-1,3-dienyl]-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(1Z,3E)-4-(4-fluorophenyl)-2-hydroxybuta-1,3-dienyl]-1,4-benzoxazin-2-one (CID 135451172) is 3-[(1Z,3E)-4-(4-fluorophenyl)-2-hydroxybuta-1,3-dienyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(1Z,3E)-4-(4-fluorophenyl)-2-hydroxybuta-1,3-dienyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(1Z,3E)-4-(4-fluorophenyl)-2-hydroxybuta-1,3-dienyl]-1,4-benzoxazin-2-one is O=c1oc2ccccc2nc1/C=C(O)/C=C/c1ccc(F)cc1.
What is the InChIKey of 3-[(1Z,3E)-4-(4-fluorophenyl)-2-hydroxybuta-1,3-dienyl]-1,4-benzoxazin-2-one?
The InChIKey is IIPJPUJXHJMBLM-KSMSJBKCSA-N. The full InChI is InChI=1S/C18H12FNO3/c19-13-8-5-12(6-9-13)7-10-14(21)11-16-18(22)23-17-4-2-1-3-15(17)20-16/h1-11,21H/b10-7+,14-11-.
What are the key properties of 3-[(1Z,3E)-4-(4-fluorophenyl)-2-hydroxybuta-1,3-dienyl]-1,4-benzoxazin-2-one?
3-[(1Z,3E)-4-(4-fluorophenyl)-2-hydroxybuta-1,3-dienyl]-1,4-benzoxazin-2-one has a molecular weight of 309.30 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,3E)-4-(4-fluorophenyl)-2-hydroxybuta-1,3-dienyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 135451172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).