6-chloro-7-fluoro-3,4-dihydro-2H-chromen-4-ol;1-prop-2-enyl-4-[3-(trifluoromethoxy)cyclobutyl]oxypyrazole;N-propylformamide

C24H30ClF4N3O5 — CID 155717193

IUPAC6-chloro-7-fluoro-3,4-dihydro-2H-chromen-4-ol;1-prop-2-enyl-4-[3-(trifluoromethoxy)cyclobutyl]oxypyrazole;N-propylformamide
SMILESC=CCn1cc(OC2CC(OC(F)(F)F)C2)cn1.CCCNC=O.OC1CCOc2cc(F)c(Cl)cc21
InChIInChI=1S/C11H13F3N2O2.C9H8ClFO2.C4H9NO/c1-2-3-16-7-10(6-15-16)17-8-4-9(5-8)18-11(12,13)14;10-6-3-5-8(12)1-2-13-9(5)4-7(6)11;1-2-3-5-4-6/h2,6-9H,1,3-5H2;3-4,8,12H,1-2H2;4H,2-3H2,1H3,(H,5,6)
InChIKeyIZJJGQSJZDBFOE-UHFFFAOYSA-N
MW551.97 g/mol
LogP4.95
Rot. Bonds8

About 6-chloro-7-fluoro-3,4-dihydro-2H-chromen-4-ol;1-prop-2-enyl-4-[3-(trifluoromethoxy)cyclobutyl]oxypyrazole;N-propylformamide

6-chloro-7-fluoro-3,4-dihydro-2H-chromen-4-ol;1-prop-2-enyl-4-[3-(trifluoromethoxy)cyclobutyl]oxypyrazole;N-propylformamide (PubChem CID 155717193) has the molecular formula C24H30ClF4N3O5 and a molecular weight of 551.97 g/mol. Its IUPAC name is 6-chloro-7-fluoro-3,4-dihydro-2H-chromen-4-ol;1-prop-2-enyl-4-[3-(trifluoromethoxy)cyclobutyl]oxypyrazole;N-propylformamide.

Molecular Properties

Compound Name6-chloro-7-fluoro-3,4-dihydro-2H-chromen-4-ol;1-prop-2-enyl-4-[3-(trifluoromethoxy)cyclobutyl]oxypyrazole;N-propylformamide
PubChem CID155717193
Molecular FormulaC24H30ClF4N3O5
Molecular Weight551.97 g/mol
Exact Mass551.18
IUPAC Name6-chloro-7-fluoro-3,4-dihydro-2H-chromen-4-ol;1-prop-2-enyl-4-[3-(trifluoromethoxy)cyclobutyl]oxypyrazole;N-propylformamide
SMILESC=CCn1cc(OC2CC(OC(F)(F)F)C2)cn1.CCCNC=O.OC1CCOc2cc(F)c(Cl)cc21
InChIInChI=1S/C11H13F3N2O2.C9H8ClFO2.C4H9NO/c1-2-3-16-7-10(6-15-16)17-8-4-9(5-8)18-11(12,13)14;10-6-3-5-8(12)1-2-13-9(5)4-7(6)11;1-2-3-5-4-6/h2,6-9H,1,3-5H2;3-4,8,12H,1-2H2;4H,2-3H2,1H3,(H,5,6)
InChIKeyIZJJGQSJZDBFOE-UHFFFAOYSA-N
XLogP4.95
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.97
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-3,4-dihydro-2H-chromen-4-ol;1-prop-2-enyl-4-[3-(trifluoromethoxy)cyclobutyl]oxypyrazole;N-propylformamide?
The IUPAC name of 6-chloro-7-fluoro-3,4-dihydro-2H-chromen-4-ol;1-prop-2-enyl-4-[3-(trifluoromethoxy)cyclobutyl]oxypyrazole;N-propylformamide (CID 155717193) is 6-chloro-7-fluoro-3,4-dihydro-2H-chromen-4-ol;1-prop-2-enyl-4-[3-(trifluoromethoxy)cyclobutyl]oxypyrazole;N-propylformamide.
What is the SMILES notation for 6-chloro-7-fluoro-3,4-dihydro-2H-chromen-4-ol;1-prop-2-enyl-4-[3-(trifluoromethoxy)cyclobutyl]oxypyrazole;N-propylformamide?
The canonical SMILES for 6-chloro-7-fluoro-3,4-dihydro-2H-chromen-4-ol;1-prop-2-enyl-4-[3-(trifluoromethoxy)cyclobutyl]oxypyrazole;N-propylformamide is C=CCn1cc(OC2CC(OC(F)(F)F)C2)cn1.CCCNC=O.OC1CCOc2cc(F)c(Cl)cc21.
What is the InChIKey of 6-chloro-7-fluoro-3,4-dihydro-2H-chromen-4-ol;1-prop-2-enyl-4-[3-(trifluoromethoxy)cyclobutyl]oxypyrazole;N-propylformamide?
The InChIKey is IZJJGQSJZDBFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2.C9H8ClFO2.C4H9NO/c1-2-3-16-7-10(6-15-16)17-8-4-9(5-8)18-11(12,13)14;10-6-3-5-8(12)1-2-13-9(5)4-7(6)11;1-2-3-5-4-6/h2,6-9H,1,3-5H2;3-4,8,12H,1-2H2;4H,2-3H2,1H3,(H,5,6).
What are the key properties of 6-chloro-7-fluoro-3,4-dihydro-2H-chromen-4-ol;1-prop-2-enyl-4-[3-(trifluoromethoxy)cyclobutyl]oxypyrazole;N-propylformamide?
6-chloro-7-fluoro-3,4-dihydro-2H-chromen-4-ol;1-prop-2-enyl-4-[3-(trifluoromethoxy)cyclobutyl]oxypyrazole;N-propylformamide has a molecular weight of 551.97 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-3,4-dihydro-2H-chromen-4-ol;1-prop-2-enyl-4-[3-(trifluoromethoxy)cyclobutyl]oxypyrazole;N-propylformamide is sourced from PubChem (CID 155717193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).