1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea

C25H21ClFN3O2 — CID 46385124

IUPAC1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCCOc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)Nc3ccc(C)c(F)c3)cc12
InChIInChI=1S/C25H21ClFN3O2/c1-3-32-24-14-23(16-5-4-6-17(26)11-16)30-22-10-9-18(12-20(22)24)28-25(31)29-19-8-7-15(2)21(27)13-19/h4-14H,3H2,1-2H3,(H2,28,29,31)
InChIKeyYASUTVCBULFMTK-UHFFFAOYSA-N
MW449.91 g/mol
LogP7.05
Rot. Bonds5

About 1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea

1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea (PubChem CID 46385124) has the molecular formula C25H21ClFN3O2 and a molecular weight of 449.91 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea
PubChem CID46385124
Molecular FormulaC25H21ClFN3O2
Molecular Weight449.91 g/mol
Exact Mass449.13
IUPAC Name1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCCOc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)Nc3ccc(C)c(F)c3)cc12
InChIInChI=1S/C25H21ClFN3O2/c1-3-32-24-14-23(16-5-4-6-17(26)11-16)30-22-10-9-18(12-20(22)24)28-25(31)29-19-8-7-15(2)21(27)13-19/h4-14H,3H2,1-2H3,(H2,28,29,31)
InChIKeyYASUTVCBULFMTK-UHFFFAOYSA-N
XLogP7.05
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-(3-chlorophenyl)-6-(phenylcarbamoylamino)quinolin-4-yl]oxyacetate
CID 50827614
1-(4-ethoxy-2-phenylquinolin-6-yl)-3-(3-methoxyphenyl)urea
CID 46385044
methyl 2-[6-[(4-chlorophenyl)carbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385061
1-(2,4-dimethylphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea
CID 50827596
1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 50828262
ethyl 2-[6-[(2,5-difluorophenyl)carbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385093
ethyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]-2-(3-methoxyphenyl)quinoline-6-carboxylate
CID 46298724
1-(5-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)-4-methoxyquinolin-6-yl]urea
CID 50827606
1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea
CID 50827542
methyl 2-[6-[(2-ethoxyphenyl)carbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385068
methyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate
CID 50827679
1-(5-chloro-2-methylphenyl)-3-[4-methoxy-2-(4-methylphenyl)quinolin-6-yl]urea
CID 50828072

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea?
The IUPAC name of 1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea (CID 46385124) is 1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea?
The canonical SMILES for 1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea is CCOc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)Nc3ccc(C)c(F)c3)cc12.
What is the InChIKey of 1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea?
The InChIKey is YASUTVCBULFMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2/c1-3-32-24-14-23(16-5-4-6-17(26)11-16)30-22-10-9-18(12-20(22)24)28-25(31)29-19-8-7-15(2)21(27)13-19/h4-14H,3H2,1-2H3,(H2,28,29,31).
What are the key properties of 1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea?
1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea has a molecular weight of 449.91 g/mol, XLogP of 7.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea is sourced from PubChem (CID 46385124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).