[2-(difluoromethyl)-5-(4-methylhexyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate

C24H24F2N2O6 — CID 89110103

IUPAC[2-(difluoromethyl)-5-(4-methylhexyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate
SMILESCCC(C)CCCc1cc(=O)oc2nc(C(F)F)nc(OC(=O)c3ccccc3OC(C)=O)c12
InChIInChI=1S/C24H24F2N2O6/c1-4-13(2)8-7-9-15-12-18(30)33-22-19(15)23(28-21(27-22)20(25)26)34-24(31)16-10-5-6-11-17(16)32-14(3)29/h5-6,10-13,20H,4,7-9H2,1-3H3
InChIKeyKLLGEEXXARRTSR-UHFFFAOYSA-N
MW474.46 g/mol
LogP5.03
Rot. Bonds9

About [2-(difluoromethyl)-5-(4-methylhexyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate

[2-(difluoromethyl)-5-(4-methylhexyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate (PubChem CID 89110103) has the molecular formula C24H24F2N2O6 and a molecular weight of 474.46 g/mol. Its IUPAC name is [2-(difluoromethyl)-5-(4-methylhexyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[2-(difluoromethyl)-5-(4-methylhexyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate
PubChem CID89110103
Molecular FormulaC24H24F2N2O6
Molecular Weight474.46 g/mol
Exact Mass474.16
IUPAC Name[2-(difluoromethyl)-5-(4-methylhexyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate
SMILESCCC(C)CCCc1cc(=O)oc2nc(C(F)F)nc(OC(=O)c3ccccc3OC(C)=O)c12
InChIInChI=1S/C24H24F2N2O6/c1-4-13(2)8-7-9-15-12-18(30)33-22-19(15)23(28-21(27-22)20(25)26)34-24(31)16-10-5-6-11-17(16)32-14(3)29/h5-6,10-13,20H,4,7-9H2,1-3H3
InChIKeyKLLGEEXXARRTSR-UHFFFAOYSA-N
XLogP5.03
TPSA108.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethyl)-5-(4-methylhexyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate?
The IUPAC name of [2-(difluoromethyl)-5-(4-methylhexyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate (CID 89110103) is [2-(difluoromethyl)-5-(4-methylhexyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate.
What is the SMILES notation for [2-(difluoromethyl)-5-(4-methylhexyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate?
The canonical SMILES for [2-(difluoromethyl)-5-(4-methylhexyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate is CCC(C)CCCc1cc(=O)oc2nc(C(F)F)nc(OC(=O)c3ccccc3OC(C)=O)c12.
What is the InChIKey of [2-(difluoromethyl)-5-(4-methylhexyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate?
The InChIKey is KLLGEEXXARRTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O6/c1-4-13(2)8-7-9-15-12-18(30)33-22-19(15)23(28-21(27-22)20(25)26)34-24(31)16-10-5-6-11-17(16)32-14(3)29/h5-6,10-13,20H,4,7-9H2,1-3H3.
What are the key properties of [2-(difluoromethyl)-5-(4-methylhexyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate?
[2-(difluoromethyl)-5-(4-methylhexyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate has a molecular weight of 474.46 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethyl)-5-(4-methylhexyl)-7-oxopyrano[2,3-d]pyrimidin-4-yl] 2-acetyloxybenzoate is sourced from PubChem (CID 89110103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).