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

C26H18F5N3O5 — CID 155426479

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

1-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 155426479) has the molecular formula C26H18F5N3O5 and a molecular weight of 547.44 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 155426479
• Molecular Formula: C26H18F5N3O5
• Molecular Weight: 547.44 g/mol
• Exact Mass: 547.12
• IUPAC Name: 1-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3F)c2c2c1OCCO2
• InChI: InChI=1S/C26H18F5N3O5/c1-36-21-12-18-22(24-23(21)37-8-9-38-24)20(6-7-32-18)39-19-5-3-14(11-17(19)28)34-25(35)33-13-2-4-16(27)15(10-13)26(29,30)31/h2-7,10-12H,8-9H2,1H3,(H2,33,34,35)
• InChIKey: ZFZQLSNTJFXKEX-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 90.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.44
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 155426479) is 1-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3F)c2c2c1OCCO2.

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

The InChIKey is ZFZQLSNTJFXKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F5N3O5/c1-36-21-12-18-22(24-23(21)37-8-9-38-24)20(6-7-32-18)39-19-5-3-14(11-17(19)28)34-25(35)33-13-2-4-16(27)15(10-13)26(29,30)31/h2-7,10-12H,8-9H2,1H3,(H2,33,34,35).

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

1-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 547.44 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 155426479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).