diethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate

C17H19F2NO5 — CID 11089557

IUPACdiethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=CN1c2ccc(F)c(F)c2OC[C@@H]1C)C(=O)OCC
InChIInChI=1S/C17H19F2NO5/c1-4-23-16(21)11(17(22)24-5-2)8-20-10(3)9-25-15-13(20)7-6-12(18)14(15)19/h6-8,10H,4-5,9H2,1-3H3/t10-/m0/s1
InChIKeyWKJZEEFYXOHIMG-JTQLQIEISA-N
MW355.34 g/mol
LogP2.56
Rot. Bonds5

About diethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate

diethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate (PubChem CID 11089557) has the molecular formula C17H19F2NO5 and a molecular weight of 355.34 g/mol. Its IUPAC name is diethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate
PubChem CID11089557
Molecular FormulaC17H19F2NO5
Molecular Weight355.34 g/mol
Exact Mass355.12
IUPAC Namediethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=CN1c2ccc(F)c(F)c2OC[C@@H]1C)C(=O)OCC
InChIInChI=1S/C17H19F2NO5/c1-4-23-16(21)11(17(22)24-5-2)8-20-10(3)9-25-15-13(20)7-6-12(18)14(15)19/h6-8,10H,4-5,9H2,1-3H3/t10-/m0/s1
InChIKeyWKJZEEFYXOHIMG-JTQLQIEISA-N
XLogP2.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate (CID 11089557) is diethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate is CCOC(=O)C(=CN1c2ccc(F)c(F)c2OC[C@@H]1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate?
The InChIKey is WKJZEEFYXOHIMG-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19F2NO5/c1-4-23-16(21)11(17(22)24-5-2)8-20-10(3)9-25-15-13(20)7-6-12(18)14(15)19/h6-8,10H,4-5,9H2,1-3H3/t10-/m0/s1.
What are the key properties of diethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate?
diethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate has a molecular weight of 355.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate is sourced from PubChem (CID 11089557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).