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

C18H14FNO4 — CID 5049337

IUPACmethyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)C(=Cc2cccc(F)c2)Oc2ccccc21
InChIInChI=1S/C18H14FNO4/c1-23-17(21)11-20-14-7-2-3-8-15(14)24-16(18(20)22)10-12-5-4-6-13(19)9-12/h2-10H,11H2,1H3
InChIKeyYNTYCQITFKEYTE-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.77
Rot. Bonds3

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

methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 5049337) has the molecular formula C18H14FNO4 and a molecular weight of 327.31 g/mol. Its IUPAC name is methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID5049337
Molecular FormulaC18H14FNO4
Molecular Weight327.31 g/mol
Exact Mass327.09
IUPAC Namemethyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)C(=Cc2cccc(F)c2)Oc2ccccc21
InChIInChI=1S/C18H14FNO4/c1-23-17(21)11-20-14-7-2-3-8-15(14)24-16(18(20)22)10-12-5-4-6-13(19)9-12/h2-10H,11H2,1H3
InChIKeyYNTYCQITFKEYTE-UHFFFAOYSA-N
XLogP2.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4095852
N-[(4-chlorophenyl)methyl]-2-[(2E)-2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46373110
(2E)-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-fluorophenyl)methylidene]-1,4-benzoxazin-3-one
CID 45105236
N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46250764
(2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 92696817
2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide
CID 4090726
N-[(2-methoxyphenyl)methyl]-2-[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46373774
4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid
CID 3665015
N-[(4-methylphenyl)methyl]-2-[(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46374005
2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 150480058
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide
CID 46372530
2-(2-benzylidene-3-oxo-1,4-benzoxazin-4-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 4301073

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 5049337) is methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate is COC(=O)CN1C(=O)C(=Cc2cccc(F)c2)Oc2ccccc21.
What is the InChIKey of methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is YNTYCQITFKEYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO4/c1-23-17(21)11-20-14-7-2-3-8-15(14)24-16(18(20)22)10-12-5-4-6-13(19)9-12/h2-10H,11H2,1H3.
What are the key properties of methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate?
methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 327.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 5049337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).