1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea

C18H16FN3O3 — CID 50797234

IUPAC1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea
SMILESC=CCn1c(=O)oc2cc(NC(=O)Nc3ccc(C)c(F)c3)ccc21
InChIInChI=1S/C18H16FN3O3/c1-3-8-22-15-7-6-13(10-16(15)25-18(22)24)21-17(23)20-12-5-4-11(2)14(19)9-12/h3-7,9-10H,1,8H2,2H3,(H2,20,21,23)
InChIKeyMZEYHZYZSAFONQ-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.87
Rot. Bonds4

About 1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea

1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea (PubChem CID 50797234) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea
PubChem CID50797234
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea
SMILESC=CCn1c(=O)oc2cc(NC(=O)Nc3ccc(C)c(F)c3)ccc21
InChIInChI=1S/C18H16FN3O3/c1-3-8-22-15-7-6-13(10-16(15)25-18(22)24)21-17(23)20-12-5-4-11(2)14(19)9-12/h3-7,9-10H,1,8H2,2H3,(H2,20,21,23)
InChIKeyMZEYHZYZSAFONQ-UHFFFAOYSA-N
XLogP3.87
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea 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 1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea (CID 50797234) is 1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea is C=CCn1c(=O)oc2cc(NC(=O)Nc3ccc(C)c(F)c3)ccc21.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea?
The InChIKey is MZEYHZYZSAFONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-3-8-22-15-7-6-13(10-16(15)25-18(22)24)21-17(23)20-12-5-4-11(2)14(19)9-12/h3-7,9-10H,1,8H2,2H3,(H2,20,21,23).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea?
1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea has a molecular weight of 341.34 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea is sourced from PubChem (CID 50797234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).