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

C31H28ClF4N5O6 — CID 146403740

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea (PubChem CID 146403740) has the molecular formula C31H28ClF4N5O6 and a molecular weight of 678.04 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea
• PubChem CID: 146403740
• Molecular Formula: C31H28ClF4N5O6
• Molecular Weight: 678.04 g/mol
• Exact Mass: 677.17
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea
• SMILES: O=C(Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c(F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H28ClF4N5O6/c32-21-4-2-18(14-20(21)31(34,35)36)39-30(42)40-19-3-5-24(22(33)15-19)47-29-26-23(37-17-38-29)16-25(27-28(26)46-13-12-45-27)44-9-1-6-41-7-10-43-11-8-41/h2-5,14-17H,1,6-13H2,(H2,39,40,42)
• InChIKey: LSEPRJCOFIHYAZ-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 116.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.04
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea (CID 146403740) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea is O=C(Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c(F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea?

The InChIKey is LSEPRJCOFIHYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF4N5O6/c32-21-4-2-18(14-20(21)31(34,35)36)39-30(42)40-19-3-5-24(22(33)15-19)47-29-26-23(37-17-38-29)16-25(27-28(26)46-13-12-45-27)44-9-1-6-41-7-10-43-11-8-41/h2-5,14-17H,1,6-13H2,(H2,39,40,42).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea has a molecular weight of 678.04 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea is sourced from PubChem (CID 146403740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).