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

C17H13BrFNO4 — CID 16581619

IUPAC(4-bromo-2-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCC1Oc2ccccc2N(CC(=O)Oc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C17H13BrFNO4/c1-10-17(22)20(13-4-2-3-5-15(13)23-10)9-16(21)24-14-7-6-11(18)8-12(14)19/h2-8,10H,9H2,1H3
InChIKeyCISPGWUCOFKFKQ-UHFFFAOYSA-N
MW394.20 g/mol
LogP3.31
Rot. Bonds3

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

(4-bromo-2-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 16581619) has the molecular formula C17H13BrFNO4 and a molecular weight of 394.20 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID16581619
Molecular FormulaC17H13BrFNO4
Molecular Weight394.20 g/mol
Exact Mass393.00
IUPAC Name(4-bromo-2-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCC1Oc2ccccc2N(CC(=O)Oc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C17H13BrFNO4/c1-10-17(22)20(13-4-2-3-5-15(13)23-10)9-16(21)24-14-7-6-11(18)8-12(14)19/h2-8,10H,9H2,1H3
InChIKeyCISPGWUCOFKFKQ-UHFFFAOYSA-N
XLogP3.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 53.31
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) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of (4-bromo-2-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 16581619) is (4-bromo-2-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate is CC1Oc2ccccc2N(CC(=O)Oc2ccc(Br)cc2F)C1=O.
What is the InChIKey of (4-bromo-2-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is CISPGWUCOFKFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO4/c1-10-17(22)20(13-4-2-3-5-15(13)23-10)9-16(21)24-14-7-6-11(18)8-12(14)19/h2-8,10H,9H2,1H3.
What are the key properties of (4-bromo-2-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
(4-bromo-2-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 394.20 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 16581619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).