1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]urea

C25H21F2N3O4 — CID 52945628

IUPAC1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]urea
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(C)c3)c2cc1OC
InChIInChI=1S/C25H21F2N3O4/c1-14-10-16(5-7-19(14)29-25(31)30-20-6-4-15(26)11-18(20)27)34-22-8-9-28-21-13-24(33-3)23(32-2)12-17(21)22/h4-13H,1-3H3,(H2,29,30,31)
InChIKeyREWMPRKUAPYNBX-UHFFFAOYSA-N
MW465.46 g/mol
LogP6.27
Rot. Bonds6

About 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]urea

1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]urea (PubChem CID 52945628) has the molecular formula C25H21F2N3O4 and a molecular weight of 465.46 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]urea
PubChem CID52945628
Molecular FormulaC25H21F2N3O4
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]urea
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(C)c3)c2cc1OC
InChIInChI=1S/C25H21F2N3O4/c1-14-10-16(5-7-19(14)29-25(31)30-20-6-4-15(26)11-18(20)27)34-22-8-9-28-21-13-24(33-3)23(32-2)12-17(21)22/h4-13H,1-3H3,(H2,29,30,31)
InChIKeyREWMPRKUAPYNBX-UHFFFAOYSA-N
XLogP6.27
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]urea (CID 52945628) is 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]urea is COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(C)c3)c2cc1OC.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]urea?
The InChIKey is REWMPRKUAPYNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O4/c1-14-10-16(5-7-19(14)29-25(31)30-20-6-4-15(26)11-18(20)27)34-22-8-9-28-21-13-24(33-3)23(32-2)12-17(21)22/h4-13H,1-3H3,(H2,29,30,31).
What are the key properties of 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]urea?
1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]urea has a molecular weight of 465.46 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]urea is sourced from PubChem (CID 52945628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).