4-(7-chloro-2,4-dioxochromeno[2,3-d]pyrimidin-8-yl)oxybutyl hypofluorite

C15H12ClFN2O5 — CID 130197305

IUPAC4-(7-chloro-2,4-dioxochromeno[2,3-d]pyrimidin-8-yl)oxybutyl hypofluorite
SMILESO=c1nc2oc3cc(OCCCCOF)c(Cl)cc3cc-2c(=O)[nH]1
InChIInChI=1S/C15H12ClFN2O5/c16-10-6-8-5-9-13(20)18-15(21)19-14(9)24-11(8)7-12(10)22-3-1-2-4-23-17/h5-7H,1-4H2,(H,18,20,21)
InChIKeyGKKAZAGVQMZIOG-UHFFFAOYSA-N
MW354.72 g/mol
LogP2.69
Rot. Bonds6

About 4-(7-chloro-2,4-dioxochromeno[2,3-d]pyrimidin-8-yl)oxybutyl hypofluorite

4-(7-chloro-2,4-dioxochromeno[2,3-d]pyrimidin-8-yl)oxybutyl hypofluorite (PubChem CID 130197305) has the molecular formula C15H12ClFN2O5 and a molecular weight of 354.72 g/mol. Its IUPAC name is 4-(7-chloro-2,4-dioxochromeno[2,3-d]pyrimidin-8-yl)oxybutyl hypofluorite.

Molecular Properties

Compound Name4-(7-chloro-2,4-dioxochromeno[2,3-d]pyrimidin-8-yl)oxybutyl hypofluorite
PubChem CID130197305
Molecular FormulaC15H12ClFN2O5
Molecular Weight354.72 g/mol
Exact Mass354.04
IUPAC Name4-(7-chloro-2,4-dioxochromeno[2,3-d]pyrimidin-8-yl)oxybutyl hypofluorite
SMILESO=c1nc2oc3cc(OCCCCOF)c(Cl)cc3cc-2c(=O)[nH]1
InChIInChI=1S/C15H12ClFN2O5/c16-10-6-8-5-9-13(20)18-15(21)19-14(9)24-11(8)7-12(10)22-3-1-2-4-23-17/h5-7H,1-4H2,(H,18,20,21)
InChIKeyGKKAZAGVQMZIOG-UHFFFAOYSA-N
XLogP2.69
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(7-chloro-2,4-dioxochromeno[2,3-d]pyrimidin-8-yl)oxybutyl hypofluorite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Butyl-7-chloro-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione
CID 129279510
7-Chloro-8-(2-methylpropoxy)chromeno[2,3-d]pyrimidine-2,4-dione
CID 129292745
9-Chloro-8-(6-oxoheptoxy)chromeno[2,3-d]pyrimidine-2,4-dione
CID 129292775
9-Chloro-8-propoxychromeno[2,3-d]pyrimidine-2,4-dione
CID 129292784
9-Chloro-8-(6-hydroxyhexoxy)chromeno[2,3-d]pyrimidine-2,4-dione
CID 129292813
8-Ethoxy-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione
CID 129279570
7-Fluoro-8-(4-methoxybutoxy)chromeno[2,3-d]pyrimidine-2,4-dione
CID 129292765
9-Fluoro-8-(4-methoxybutoxy)chromeno[2,3-d]pyrimidine-2,4-dione
CID 129292780
8-Butoxy-7-fluorochromeno[2,3-d]pyrimidine-2,4-dione
CID 129292805
8-Butoxy-9-fluorochromeno[2,3-d]pyrimidine-2,4-dione
CID 129292811
7-Fluoro-8-pentoxychromeno[2,3-d]pyrimidine-2,4-dione
CID 129292818
7-Chloro-chromeno[3,2-e]pyrimidine-2,4-dione
CID 12693911

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-2,4-dioxochromeno[2,3-d]pyrimidin-8-yl)oxybutyl hypofluorite?
The IUPAC name of 4-(7-chloro-2,4-dioxochromeno[2,3-d]pyrimidin-8-yl)oxybutyl hypofluorite (CID 130197305) is 4-(7-chloro-2,4-dioxochromeno[2,3-d]pyrimidin-8-yl)oxybutyl hypofluorite.
What is the SMILES notation for 4-(7-chloro-2,4-dioxochromeno[2,3-d]pyrimidin-8-yl)oxybutyl hypofluorite?
The canonical SMILES for 4-(7-chloro-2,4-dioxochromeno[2,3-d]pyrimidin-8-yl)oxybutyl hypofluorite is O=c1nc2oc3cc(OCCCCOF)c(Cl)cc3cc-2c(=O)[nH]1.
What is the InChIKey of 4-(7-chloro-2,4-dioxochromeno[2,3-d]pyrimidin-8-yl)oxybutyl hypofluorite?
The InChIKey is GKKAZAGVQMZIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O5/c16-10-6-8-5-9-13(20)18-15(21)19-14(9)24-11(8)7-12(10)22-3-1-2-4-23-17/h5-7H,1-4H2,(H,18,20,21).
What are the key properties of 4-(7-chloro-2,4-dioxochromeno[2,3-d]pyrimidin-8-yl)oxybutyl hypofluorite?
4-(7-chloro-2,4-dioxochromeno[2,3-d]pyrimidin-8-yl)oxybutyl hypofluorite has a molecular weight of 354.72 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-2,4-dioxochromeno[2,3-d]pyrimidin-8-yl)oxybutyl hypofluorite is sourced from PubChem (CID 130197305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).