9-fluoro-8-hexoxychromeno[2,3-d]pyrimidine-2,4-dione

C17H17FN2O4 — CID 129292810

IUPAC9-fluoro-8-hexoxychromeno[2,3-d]pyrimidine-2,4-dione
SMILESCCCCCCOc1ccc2cc3c(=O)[nH]c(=O)nc-3oc2c1F
InChIInChI=1S/C17H17FN2O4/c1-2-3-4-5-8-23-12-7-6-10-9-11-15(21)19-17(22)20-16(11)24-14(10)13(12)18/h6-7,9H,2-5,8H2,1H3,(H,19,21,22)
InChIKeySKQHDCZMRKUDII-UHFFFAOYSA-N
MW332.33 g/mol
LogP3.08
Rot. Bonds6

About 9-fluoro-8-hexoxychromeno[2,3-d]pyrimidine-2,4-dione

9-fluoro-8-hexoxychromeno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129292810) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 9-fluoro-8-hexoxychromeno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-fluoro-8-hexoxychromeno[2,3-d]pyrimidine-2,4-dione
PubChem CID129292810
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name9-fluoro-8-hexoxychromeno[2,3-d]pyrimidine-2,4-dione
SMILESCCCCCCOc1ccc2cc3c(=O)[nH]c(=O)nc-3oc2c1F
InChIInChI=1S/C17H17FN2O4/c1-2-3-4-5-8-23-12-7-6-10-9-11-15(21)19-17(22)20-16(11)24-14(10)13(12)18/h6-7,9H,2-5,8H2,1H3,(H,19,21,22)
InChIKeySKQHDCZMRKUDII-UHFFFAOYSA-N
XLogP3.08
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-8-hexoxychromeno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 9-fluoro-8-hexoxychromeno[2,3-d]pyrimidine-2,4-dione (CID 129292810) is 9-fluoro-8-hexoxychromeno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 9-fluoro-8-hexoxychromeno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 9-fluoro-8-hexoxychromeno[2,3-d]pyrimidine-2,4-dione is CCCCCCOc1ccc2cc3c(=O)[nH]c(=O)nc-3oc2c1F.
What is the InChIKey of 9-fluoro-8-hexoxychromeno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SKQHDCZMRKUDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-2-3-4-5-8-23-12-7-6-10-9-11-15(21)19-17(22)20-16(11)24-14(10)13(12)18/h6-7,9H,2-5,8H2,1H3,(H,19,21,22).
What are the key properties of 9-fluoro-8-hexoxychromeno[2,3-d]pyrimidine-2,4-dione?
9-fluoro-8-hexoxychromeno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 332.33 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-8-hexoxychromeno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129292810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).