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

C32H29ClF4N4O6 — CID 139405590

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1F
InChIInChI=1S/C32H29ClF4N4O6/c33-22-4-2-19(16-21(22)32(35,36)37)39-31(42)40-24-5-3-20(17-23(24)34)47-26-6-7-38-25-18-27(29-30(28(25)26)46-15-14-45-29)44-11-1-8-41-9-12-43-13-10-41/h2-7,16-18H,1,8-15H2,(H2,39,40,42)
InChIKeyIKICKFFULVTYNE-UHFFFAOYSA-N
MW677.05 g/mol
LogP7.35
Rot. Bonds9

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (PubChem CID 139405590) has the molecular formula C32H29ClF4N4O6 and a molecular weight of 677.05 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-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-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
PubChem CID139405590
Molecular FormulaC32H29ClF4N4O6
Molecular Weight677.05 g/mol
Exact Mass676.17
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1F
InChIInChI=1S/C32H29ClF4N4O6/c33-22-4-2-19(16-21(22)32(35,36)37)39-31(42)40-24-5-3-20(17-23(24)34)47-26-6-7-38-25-18-27(29-30(28(25)26)46-15-14-45-29)44-11-1-8-41-9-12-43-13-10-41/h2-7,16-18H,1,8-15H2,(H2,39,40,42)
InChIKeyIKICKFFULVTYNE-UHFFFAOYSA-N
XLogP7.35
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.05
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-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-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (CID 139405590) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-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-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-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-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-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(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1F.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
The InChIKey is IKICKFFULVTYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF4N4O6/c33-22-4-2-19(16-21(22)32(35,36)37)39-31(42)40-24-5-3-20(17-23(24)34)47-26-6-7-38-25-18-27(29-30(28(25)26)46-15-14-45-29)44-11-1-8-41-9-12-43-13-10-41/h2-7,16-18H,1,8-15H2,(H2,39,40,42).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-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 677.05 g/mol, XLogP of 7.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-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 139405590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).