5-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-2-methylaniline

C21H21FN2O5 — CID 162425165

IUPAC5-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-2-methylaniline
SMILESCOCCOc1cc2nccc(Oc3cc(C)c(N)cc3F)c2c2c1OCCO2
InChIInChI=1S/C21H21FN2O5/c1-12-9-17(13(22)10-14(12)23)29-16-3-4-24-15-11-18(26-6-5-25-2)20-21(19(15)16)28-8-7-27-20/h3-4,9-11H,5-8,23H2,1-2H3
InChIKeyCNKFISIVBVLPRJ-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.85
Rot. Bonds6

About 5-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-2-methylaniline

5-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-2-methylaniline (PubChem CID 162425165) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is 5-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-2-methylaniline.

Molecular Properties

Compound Name5-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-2-methylaniline
PubChem CID162425165
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Name5-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-2-methylaniline
SMILESCOCCOc1cc2nccc(Oc3cc(C)c(N)cc3F)c2c2c1OCCO2
InChIInChI=1S/C21H21FN2O5/c1-12-9-17(13(22)10-14(12)23)29-16-3-4-24-15-11-18(26-6-5-25-2)20-21(19(15)16)28-8-7-27-20/h3-4,9-11H,5-8,23H2,1-2H3
InChIKeyCNKFISIVBVLPRJ-UHFFFAOYSA-N
XLogP3.85
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-2-methylaniline?
The IUPAC name of 5-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-2-methylaniline (CID 162425165) is 5-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-2-methylaniline.
What is the SMILES notation for 5-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-2-methylaniline?
The canonical SMILES for 5-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-2-methylaniline is COCCOc1cc2nccc(Oc3cc(C)c(N)cc3F)c2c2c1OCCO2.
What is the InChIKey of 5-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-2-methylaniline?
The InChIKey is CNKFISIVBVLPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5/c1-12-9-17(13(22)10-14(12)23)29-16-3-4-24-15-11-18(26-6-5-25-2)20-21(19(15)16)28-8-7-27-20/h3-4,9-11H,5-8,23H2,1-2H3.
What are the key properties of 5-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-2-methylaniline?
5-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-2-methylaniline has a molecular weight of 400.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-2-methylaniline is sourced from PubChem (CID 162425165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).