6-fluoro-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one

C27H25F2NO3 — CID 146576688

IUPAC6-fluoro-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-n1cc(C)c(=O)c2cc(F)ccc21
InChIInChI=1S/C27H25F2NO3/c1-15-10-20(29)11-16(2)26(15)33-24-9-6-18(27(4,5)32)12-23(24)30-14-17(3)25(31)21-13-19(28)7-8-22(21)30/h6-14,32H,1-5H3
InChIKeyNYNLWXMAMZPYBU-UHFFFAOYSA-N
MW449.50 g/mol
LogP6.21
Rot. Bonds4

About 6-fluoro-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one

6-fluoro-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one (PubChem CID 146576688) has the molecular formula C27H25F2NO3 and a molecular weight of 449.50 g/mol. Its IUPAC name is 6-fluoro-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one.

Molecular Properties

Compound Name6-fluoro-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one
PubChem CID146576688
Molecular FormulaC27H25F2NO3
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name6-fluoro-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one
SMILESCc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-n1cc(C)c(=O)c2cc(F)ccc21
InChIInChI=1S/C27H25F2NO3/c1-15-10-20(29)11-16(2)26(15)33-24-9-6-18(27(4,5)32)12-23(24)30-14-17(3)25(31)21-13-19(28)7-8-22(21)30/h6-14,32H,1-5H3
InChIKeyNYNLWXMAMZPYBU-UHFFFAOYSA-N
XLogP6.21
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one?
The IUPAC name of 6-fluoro-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one (CID 146576688) is 6-fluoro-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one.
What is the SMILES notation for 6-fluoro-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one?
The canonical SMILES for 6-fluoro-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one is Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-n1cc(C)c(=O)c2cc(F)ccc21.
What is the InChIKey of 6-fluoro-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one?
The InChIKey is NYNLWXMAMZPYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2NO3/c1-15-10-20(29)11-16(2)26(15)33-24-9-6-18(27(4,5)32)12-23(24)30-14-17(3)25(31)21-13-19(28)7-8-22(21)30/h6-14,32H,1-5H3.
What are the key properties of 6-fluoro-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one?
6-fluoro-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one has a molecular weight of 449.50 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one is sourced from PubChem (CID 146576688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).