ethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate

C30H32F2N2O11 — CID 160964467

IUPACethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCCOC(=O)C(C)N1C(=O)COc2cc(F)c(C(C)=O)cc21.CCOC(=O)C(C)N1C(=O)COc2cc(F)c(OC(C)=O)cc21
InChIInChI=1S/C15H16FNO6.C15H16FNO5/c1-4-21-15(20)8(2)17-11-6-12(23-9(3)18)10(16)5-13(11)22-7-14(17)19;1-4-21-15(20)8(2)17-12-5-10(9(3)18)11(16)6-13(12)22-7-14(17)19/h5-6,8H,4,7H2,1-3H3;5-6,8H,4,7H2,1-3H3
InChIKeySXKWLOSIWFGTIR-UHFFFAOYSA-N
MW634.59 g/mol
LogP3.13
Rot. Bonds8

About ethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate

ethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 160964467) has the molecular formula C30H32F2N2O11 and a molecular weight of 634.59 g/mol. Its IUPAC name is ethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID160964467
Molecular FormulaC30H32F2N2O11
Molecular Weight634.59 g/mol
Exact Mass634.20
IUPAC Nameethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCCOC(=O)C(C)N1C(=O)COc2cc(F)c(C(C)=O)cc21.CCOC(=O)C(C)N1C(=O)COc2cc(F)c(OC(C)=O)cc21
InChIInChI=1S/C15H16FNO6.C15H16FNO5/c1-4-21-15(20)8(2)17-11-6-12(23-9(3)18)10(16)5-13(11)22-7-14(17)19;1-4-21-15(20)8(2)17-12-5-10(9(3)18)11(16)6-13(12)22-7-14(17)19/h5-6,8H,4,7H2,1-3H3;5-6,8H,4,7H2,1-3H3
InChIKeySXKWLOSIWFGTIR-UHFFFAOYSA-N
XLogP3.13
TPSA155.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of ethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 160964467) is ethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for ethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for ethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate is CCOC(=O)C(C)N1C(=O)COc2cc(F)c(C(C)=O)cc21.CCOC(=O)C(C)N1C(=O)COc2cc(F)c(OC(C)=O)cc21.
What is the InChIKey of ethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is SXKWLOSIWFGTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO6.C15H16FNO5/c1-4-21-15(20)8(2)17-11-6-12(23-9(3)18)10(16)5-13(11)22-7-14(17)19;1-4-21-15(20)8(2)17-12-5-10(9(3)18)11(16)6-13(12)22-7-14(17)19/h5-6,8H,4,7H2,1-3H3;5-6,8H,4,7H2,1-3H3.
What are the key properties of ethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate?
ethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 634.59 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 160964467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).