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

C17H14FNO4 — CID 16581507

IUPAC(4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCC1Oc2ccccc2N(CC(=O)Oc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H14FNO4/c1-11-17(21)19(14-4-2-3-5-15(14)22-11)10-16(20)23-13-8-6-12(18)7-9-13/h2-9,11H,10H2,1H3
InChIKeyLSINSKKGRKDCHO-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.55
Rot. Bonds3

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

(4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 16581507) has the molecular formula C17H14FNO4 and a molecular weight of 315.30 g/mol. Its IUPAC name is (4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name(4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID16581507
Molecular FormulaC17H14FNO4
Molecular Weight315.30 g/mol
Exact Mass315.09
IUPAC Name(4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCC1Oc2ccccc2N(CC(=O)Oc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H14FNO4/c1-11-17(21)19(14-4-2-3-5-15(14)22-11)10-16(20)23-13-8-6-12(18)7-9-13/h2-9,11H,10H2,1H3
InChIKeyLSINSKKGRKDCHO-UHFFFAOYSA-N
XLogP2.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 16581545
[4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 24585782
[4-(tetrazol-1-yl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 16581622
(2,3,6-trimethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 24585860
cyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 30092379
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18164964
N,N-dimethyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051578
2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62038277
(4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 16572660
3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
CID 45338507
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 18131937

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of (4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 16581507) is (4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for (4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for (4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate is CC1Oc2ccccc2N(CC(=O)Oc2ccc(F)cc2)C1=O.
What is the InChIKey of (4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is LSINSKKGRKDCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4/c1-11-17(21)19(14-4-2-3-5-15(14)22-11)10-16(20)23-13-8-6-12(18)7-9-13/h2-9,11H,10H2,1H3.
What are the key properties of (4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
(4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 315.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 16581507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).