5-[(4-fluorophenyl)methoxy]-2-(6-nitro-2,3-dihydroindole-1-carbonyl)pyran-4-one

C21H15FN2O6 — CID 167768059

IUPAC5-[(4-fluorophenyl)methoxy]-2-(6-nitro-2,3-dihydroindole-1-carbonyl)pyran-4-one
SMILESO=C(c1cc(=O)c(OCc2ccc(F)cc2)co1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C21H15FN2O6/c22-15-4-1-13(2-5-15)11-29-20-12-30-19(10-18(20)25)21(26)23-8-7-14-3-6-16(24(27)28)9-17(14)23/h1-6,9-10,12H,7-8,11H2
InChIKeyXUWYRTOEUISITO-UHFFFAOYSA-N
MW410.36 g/mol
LogP3.47
Rot. Bonds5

About 5-[(4-fluorophenyl)methoxy]-2-(6-nitro-2,3-dihydroindole-1-carbonyl)pyran-4-one

5-[(4-fluorophenyl)methoxy]-2-(6-nitro-2,3-dihydroindole-1-carbonyl)pyran-4-one (PubChem CID 167768059) has the molecular formula C21H15FN2O6 and a molecular weight of 410.36 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methoxy]-2-(6-nitro-2,3-dihydroindole-1-carbonyl)pyran-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methoxy]-2-(6-nitro-2,3-dihydroindole-1-carbonyl)pyran-4-one
PubChem CID167768059
Molecular FormulaC21H15FN2O6
Molecular Weight410.36 g/mol
Exact Mass410.09
IUPAC Name5-[(4-fluorophenyl)methoxy]-2-(6-nitro-2,3-dihydroindole-1-carbonyl)pyran-4-one
SMILESO=C(c1cc(=O)c(OCc2ccc(F)cc2)co1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C21H15FN2O6/c22-15-4-1-13(2-5-15)11-29-20-12-30-19(10-18(20)25)21(26)23-8-7-14-3-6-16(24(27)28)9-17(14)23/h1-6,9-10,12H,7-8,11H2
InChIKeyXUWYRTOEUISITO-UHFFFAOYSA-N
XLogP3.47
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methoxy]-2-(6-nitro-2,3-dihydroindole-1-carbonyl)pyran-4-one?
The IUPAC name of 5-[(4-fluorophenyl)methoxy]-2-(6-nitro-2,3-dihydroindole-1-carbonyl)pyran-4-one (CID 167768059) is 5-[(4-fluorophenyl)methoxy]-2-(6-nitro-2,3-dihydroindole-1-carbonyl)pyran-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methoxy]-2-(6-nitro-2,3-dihydroindole-1-carbonyl)pyran-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)methoxy]-2-(6-nitro-2,3-dihydroindole-1-carbonyl)pyran-4-one is O=C(c1cc(=O)c(OCc2ccc(F)cc2)co1)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 5-[(4-fluorophenyl)methoxy]-2-(6-nitro-2,3-dihydroindole-1-carbonyl)pyran-4-one?
The InChIKey is XUWYRTOEUISITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O6/c22-15-4-1-13(2-5-15)11-29-20-12-30-19(10-18(20)25)21(26)23-8-7-14-3-6-16(24(27)28)9-17(14)23/h1-6,9-10,12H,7-8,11H2.
What are the key properties of 5-[(4-fluorophenyl)methoxy]-2-(6-nitro-2,3-dihydroindole-1-carbonyl)pyran-4-one?
5-[(4-fluorophenyl)methoxy]-2-(6-nitro-2,3-dihydroindole-1-carbonyl)pyran-4-one has a molecular weight of 410.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methoxy]-2-(6-nitro-2,3-dihydroindole-1-carbonyl)pyran-4-one is sourced from PubChem (CID 167768059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).