1-(2,4-difluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea

C31H30F2N4O6 — CID 139405670

IUPAC1-(2,4-difluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C31H30F2N4O6/c32-20-2-7-24(23(33)18-20)36-31(38)35-21-3-5-22(6-4-21)43-26-8-9-34-25-19-27(29-30(28(25)26)42-17-16-41-29)40-13-1-10-37-11-14-39-15-12-37/h2-9,18-19H,1,10-17H2,(H2,35,36,38)
InChIKeyPYIDXIFWUPFNTC-UHFFFAOYSA-N
MW592.60 g/mol
LogP5.82
Rot. Bonds9

About 1-(2,4-difluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea

1-(2,4-difluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (PubChem CID 139405670) has the molecular formula C31H30F2N4O6 and a molecular weight of 592.60 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
PubChem CID139405670
Molecular FormulaC31H30F2N4O6
Molecular Weight592.60 g/mol
Exact Mass592.21
IUPAC Name1-(2,4-difluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C31H30F2N4O6/c32-20-2-7-24(23(33)18-20)36-31(38)35-21-3-5-22(6-4-21)43-26-8-9-34-25-19-27(29-30(28(25)26)42-17-16-41-29)40-13-1-10-37-11-14-39-15-12-37/h2-9,18-19H,1,10-17H2,(H2,35,36,38)
InChIKeyPYIDXIFWUPFNTC-UHFFFAOYSA-N
XLogP5.82
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(2,4-difluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (CID 139405670) is 1-(2,4-difluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea is O=C(Nc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
The InChIKey is PYIDXIFWUPFNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O6/c32-20-2-7-24(23(33)18-20)36-31(38)35-21-3-5-22(6-4-21)43-26-8-9-34-25-19-27(29-30(28(25)26)42-17-16-41-29)40-13-1-10-37-11-14-39-15-12-37/h2-9,18-19H,1,10-17H2,(H2,35,36,38).
What are the key properties of 1-(2,4-difluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
1-(2,4-difluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea has a molecular weight of 592.60 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea is sourced from PubChem (CID 139405670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).