1-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea

C15H11ClFN3O3 — CID 50796635

IUPAC1-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
SMILESCn1c(=O)oc2cc(NC(=O)Nc3ccc(F)c(Cl)c3)ccc21
InChIInChI=1S/C15H11ClFN3O3/c1-20-12-5-3-9(7-13(12)23-15(20)22)19-14(21)18-8-2-4-11(17)10(16)6-8/h2-7H,1H3,(H2,18,19,21)
InChIKeyXJWCUQQQTSDXNY-UHFFFAOYSA-N
MW335.72 g/mol
LogP3.57
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea

1-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea (PubChem CID 50796635) has the molecular formula C15H11ClFN3O3 and a molecular weight of 335.72 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
PubChem CID50796635
Molecular FormulaC15H11ClFN3O3
Molecular Weight335.72 g/mol
Exact Mass335.05
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
SMILESCn1c(=O)oc2cc(NC(=O)Nc3ccc(F)c(Cl)c3)ccc21
InChIInChI=1S/C15H11ClFN3O3/c1-20-12-5-3-9(7-13(12)23-15(20)22)19-14(21)18-8-2-4-11(17)10(16)6-8/h2-7H,1H3,(H2,18,19,21)
InChIKeyXJWCUQQQTSDXNY-UHFFFAOYSA-N
XLogP3.57
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.72
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea (CID 50796635) is 1-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea is Cn1c(=O)oc2cc(NC(=O)Nc3ccc(F)c(Cl)c3)ccc21.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea?
The InChIKey is XJWCUQQQTSDXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O3/c1-20-12-5-3-9(7-13(12)23-15(20)22)19-14(21)18-8-2-4-11(17)10(16)6-8/h2-7H,1H3,(H2,18,19,21).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea?
1-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea has a molecular weight of 335.72 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea is sourced from PubChem (CID 50796635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).