diethyl 2-[4-(2,3-difluorophenyl)oxane-4-carbonyl]propanedioate

C19H22F2O6 — CID 67099779

IUPACdiethyl 2-[4-(2,3-difluorophenyl)oxane-4-carbonyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)C1(c2cccc(F)c2F)CCOCC1
InChIInChI=1S/C19H22F2O6/c1-3-26-17(23)14(18(24)27-4-2)16(22)19(8-10-25-11-9-19)12-6-5-7-13(20)15(12)21/h5-7,14H,3-4,8-11H2,1-2H3
InChIKeyIINMTWDLJDIUFO-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.32
Rot. Bonds7

About diethyl 2-[4-(2,3-difluorophenyl)oxane-4-carbonyl]propanedioate

diethyl 2-[4-(2,3-difluorophenyl)oxane-4-carbonyl]propanedioate (PubChem CID 67099779) has the molecular formula C19H22F2O6 and a molecular weight of 384.38 g/mol. Its IUPAC name is diethyl 2-[4-(2,3-difluorophenyl)oxane-4-carbonyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(2,3-difluorophenyl)oxane-4-carbonyl]propanedioate
PubChem CID67099779
Molecular FormulaC19H22F2O6
Molecular Weight384.38 g/mol
Exact Mass384.14
IUPAC Namediethyl 2-[4-(2,3-difluorophenyl)oxane-4-carbonyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)C1(c2cccc(F)c2F)CCOCC1
InChIInChI=1S/C19H22F2O6/c1-3-26-17(23)14(18(24)27-4-2)16(22)19(8-10-25-11-9-19)12-6-5-7-13(20)15(12)21/h5-7,14H,3-4,8-11H2,1-2H3
InChIKeyIINMTWDLJDIUFO-UHFFFAOYSA-N
XLogP2.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(2,3-difluorophenyl)oxane-4-carbonyl]propanedioate?
The IUPAC name of diethyl 2-[4-(2,3-difluorophenyl)oxane-4-carbonyl]propanedioate (CID 67099779) is diethyl 2-[4-(2,3-difluorophenyl)oxane-4-carbonyl]propanedioate.
What is the SMILES notation for diethyl 2-[4-(2,3-difluorophenyl)oxane-4-carbonyl]propanedioate?
The canonical SMILES for diethyl 2-[4-(2,3-difluorophenyl)oxane-4-carbonyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(=O)C1(c2cccc(F)c2F)CCOCC1.
What is the InChIKey of diethyl 2-[4-(2,3-difluorophenyl)oxane-4-carbonyl]propanedioate?
The InChIKey is IINMTWDLJDIUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2O6/c1-3-26-17(23)14(18(24)27-4-2)16(22)19(8-10-25-11-9-19)12-6-5-7-13(20)15(12)21/h5-7,14H,3-4,8-11H2,1-2H3.
What are the key properties of diethyl 2-[4-(2,3-difluorophenyl)oxane-4-carbonyl]propanedioate?
diethyl 2-[4-(2,3-difluorophenyl)oxane-4-carbonyl]propanedioate has a molecular weight of 384.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(2,3-difluorophenyl)oxane-4-carbonyl]propanedioate is sourced from PubChem (CID 67099779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).