1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one

C25H20F2N2O3 — CID 58272950

IUPAC1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one
SMILESCOc1cc2nccc(Oc3ccc(CC(=O)Cc4ccc(F)cc4)c(F)c3)c2cc1N
InChIInChI=1S/C25H20F2N2O3/c1-31-25-14-23-20(13-22(25)28)24(8-9-29-23)32-19-7-4-16(21(27)12-19)11-18(30)10-15-2-5-17(26)6-3-15/h2-9,12-14H,10-11,28H2,1H3
InChIKeyBYADRKGOXWJQMJ-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.25
Rot. Bonds7

About 1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one

1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one (PubChem CID 58272950) has the molecular formula C25H20F2N2O3 and a molecular weight of 434.44 g/mol. Its IUPAC name is 1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one
PubChem CID58272950
Molecular FormulaC25H20F2N2O3
Molecular Weight434.44 g/mol
Exact Mass434.14
IUPAC Name1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one
SMILESCOc1cc2nccc(Oc3ccc(CC(=O)Cc4ccc(F)cc4)c(F)c3)c2cc1N
InChIInChI=1S/C25H20F2N2O3/c1-31-25-14-23-20(13-22(25)28)24(8-9-29-23)32-19-7-4-16(21(27)12-19)11-18(30)10-15-2-5-17(26)6-3-15/h2-9,12-14H,10-11,28H2,1H3
InChIKeyBYADRKGOXWJQMJ-UHFFFAOYSA-N
XLogP5.25
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
CID 58249610
1-(3,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
CID 58249615
1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methoxypentane-2,4-dione
CID 58249497
1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272373
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-1-(2-methylphenyl)-4-sulfanylidenepentan-2-one
CID 58249486
5-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(2-fluorophenyl)-4-sulfanylidenepentan-2-one
CID 58249551
4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one
CID 58272443
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(4-methylphenyl)pentane-2,4-dione
CID 58249515
1-[5-(6,7-dimethoxyquinolin-4-yl)oxyindol-1-yl]-2-(4-fluorophenyl)ethanone
CID 58272935
1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one
CID 58272165
1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272299
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione
CID 58249411

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one?
The IUPAC name of 1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one (CID 58272950) is 1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one?
The canonical SMILES for 1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one is COc1cc2nccc(Oc3ccc(CC(=O)Cc4ccc(F)cc4)c(F)c3)c2cc1N.
What is the InChIKey of 1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one?
The InChIKey is BYADRKGOXWJQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O3/c1-31-25-14-23-20(13-22(25)28)24(8-9-29-23)32-19-7-4-16(21(27)12-19)11-18(30)10-15-2-5-17(26)6-3-15/h2-9,12-14H,10-11,28H2,1H3.
What are the key properties of 1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one?
1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one has a molecular weight of 434.44 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one is sourced from PubChem (CID 58272950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).