(4-bromo-2-fluorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

C18H15BrFNO4 — CID 16572649

IUPAC(4-bromo-2-fluorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC1Oc2ccccc2N(CCC(=O)Oc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C18H15BrFNO4/c1-11-18(23)21(14-4-2-3-5-16(14)24-11)9-8-17(22)25-15-7-6-12(19)10-13(15)20/h2-7,10-11H,8-9H2,1H3
InChIKeyPEVVMRUYNYQMQV-UHFFFAOYSA-N
MW408.22 g/mol
LogP3.70
Rot. Bonds4

About (4-bromo-2-fluorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

(4-bromo-2-fluorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 16572649) has the molecular formula C18H15BrFNO4 and a molecular weight of 408.22 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID16572649
Molecular FormulaC18H15BrFNO4
Molecular Weight408.22 g/mol
Exact Mass407.02
IUPAC Name(4-bromo-2-fluorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC1Oc2ccccc2N(CCC(=O)Oc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C18H15BrFNO4/c1-11-18(23)21(14-4-2-3-5-16(14)24-11)9-8-17(22)25-15-7-6-12(19)10-13(15)20/h2-7,10-11H,8-9H2,1H3
InChIKeyPEVVMRUYNYQMQV-UHFFFAOYSA-N
XLogP3.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of (4-bromo-2-fluorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 16572649) is (4-bromo-2-fluorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is CC1Oc2ccccc2N(CCC(=O)Oc2ccc(Br)cc2F)C1=O.
What is the InChIKey of (4-bromo-2-fluorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is PEVVMRUYNYQMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO4/c1-11-18(23)21(14-4-2-3-5-16(14)24-11)9-8-17(22)25-15-7-6-12(19)10-13(15)20/h2-7,10-11H,8-9H2,1H3.
What are the key properties of (4-bromo-2-fluorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
(4-bromo-2-fluorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 408.22 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 16572649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).