[5-(4,4-difluorobutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl] 2-acetyloxybenzoate

C20H16F2N2O7 — CID 44622346

IUPAC[5-(4,4-difluorobutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1nc2oc(=O)cc(CCCC(F)F)c2c(=O)[nH]1
InChIInChI=1S/C20H16F2N2O7/c1-10(25)29-13-7-3-2-6-12(13)19(28)31-20-23-17(27)16-11(5-4-8-14(21)22)9-15(26)30-18(16)24-20/h2-3,6-7,9,14H,4-5,8H2,1H3,(H,23,24,27)
InChIKeyOOSKIYYQUNHUJW-UHFFFAOYSA-N
MW434.35 g/mol
LogP2.61
Rot. Bonds7

About [5-(4,4-difluorobutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl] 2-acetyloxybenzoate

[5-(4,4-difluorobutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl] 2-acetyloxybenzoate (PubChem CID 44622346) has the molecular formula C20H16F2N2O7 and a molecular weight of 434.35 g/mol. Its IUPAC name is [5-(4,4-difluorobutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[5-(4,4-difluorobutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl] 2-acetyloxybenzoate
PubChem CID44622346
Molecular FormulaC20H16F2N2O7
Molecular Weight434.35 g/mol
Exact Mass434.09
IUPAC Name[5-(4,4-difluorobutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1nc2oc(=O)cc(CCCC(F)F)c2c(=O)[nH]1
InChIInChI=1S/C20H16F2N2O7/c1-10(25)29-13-7-3-2-6-12(13)19(28)31-20-23-17(27)16-11(5-4-8-14(21)22)9-15(26)30-18(16)24-20/h2-3,6-7,9,14H,4-5,8H2,1H3,(H,23,24,27)
InChIKeyOOSKIYYQUNHUJW-UHFFFAOYSA-N
XLogP2.61
TPSA128.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
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 [5-(4,4-difluorobutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl] 2-acetyloxybenzoate?
The IUPAC name of [5-(4,4-difluorobutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl] 2-acetyloxybenzoate (CID 44622346) is [5-(4,4-difluorobutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl] 2-acetyloxybenzoate.
What is the SMILES notation for [5-(4,4-difluorobutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl] 2-acetyloxybenzoate?
The canonical SMILES for [5-(4,4-difluorobutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)Oc1nc2oc(=O)cc(CCCC(F)F)c2c(=O)[nH]1.
What is the InChIKey of [5-(4,4-difluorobutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl] 2-acetyloxybenzoate?
The InChIKey is OOSKIYYQUNHUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O7/c1-10(25)29-13-7-3-2-6-12(13)19(28)31-20-23-17(27)16-11(5-4-8-14(21)22)9-15(26)30-18(16)24-20/h2-3,6-7,9,14H,4-5,8H2,1H3,(H,23,24,27).
What are the key properties of [5-(4,4-difluorobutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl] 2-acetyloxybenzoate?
[5-(4,4-difluorobutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl] 2-acetyloxybenzoate has a molecular weight of 434.35 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4,4-difluorobutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl] 2-acetyloxybenzoate is sourced from PubChem (CID 44622346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).