[2-(4-fluoroanilino)-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate

C22H20FNO6 — CID 33327216

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
SMILESCOc1ccc2c(C)c(CCC(=O)OCC(=O)Nc3ccc(F)cc3)c(=O)oc2c1
InChIInChI=1S/C22H20FNO6/c1-13-17-8-7-16(28-2)11-19(17)30-22(27)18(13)9-10-21(26)29-12-20(25)24-15-5-3-14(23)4-6-15/h3-8,11H,9-10,12H2,1-2H3,(H,24,25)
InChIKeyDEBHYXIIEITMLN-UHFFFAOYSA-N
MW413.40 g/mol
LogP3.36
Rot. Bonds7

About [2-(4-fluoroanilino)-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate

[2-(4-fluoroanilino)-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate (PubChem CID 33327216) has the molecular formula C22H20FNO6 and a molecular weight of 413.40 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
PubChem CID33327216
Molecular FormulaC22H20FNO6
Molecular Weight413.40 g/mol
Exact Mass413.13
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
SMILESCOc1ccc2c(C)c(CCC(=O)OCC(=O)Nc3ccc(F)cc3)c(=O)oc2c1
InChIInChI=1S/C22H20FNO6/c1-13-17-8-7-16(28-2)11-19(17)30-22(27)18(13)9-10-21(26)29-12-20(25)24-15-5-3-14(23)4-6-15/h3-8,11H,9-10,12H2,1-2H3,(H,24,25)
InChIKeyDEBHYXIIEITMLN-UHFFFAOYSA-N
XLogP3.36
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate (CID 33327216) is [2-(4-fluoroanilino)-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate is COc1ccc2c(C)c(CCC(=O)OCC(=O)Nc3ccc(F)cc3)c(=O)oc2c1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
The InChIKey is DEBHYXIIEITMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO6/c1-13-17-8-7-16(28-2)11-19(17)30-22(27)18(13)9-10-21(26)29-12-20(25)24-15-5-3-14(23)4-6-15/h3-8,11H,9-10,12H2,1-2H3,(H,24,25).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?
[2-(4-fluoroanilino)-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate has a molecular weight of 413.40 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 33327216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).