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

C27H26FNO3 — CID 146574327

IUPAC1-[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)c2ccccc21
InChIInChI=1S/C27H26FNO3/c1-16-12-20(28)13-17(2)26(16)32-24-11-10-19(27(4,5)31)14-23(24)29-15-18(3)25(30)21-8-6-7-9-22(21)29/h6-15,31H,1-5H3
InChIKeySUFRXHRTNXMBAE-UHFFFAOYSA-N
MW431.51 g/mol
LogP6.07
Rot. Bonds4

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

1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one (PubChem CID 146574327) has the molecular formula C27H26FNO3 and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one.

Molecular Properties

Compound Name1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one
PubChem CID146574327
Molecular FormulaC27H26FNO3
Molecular Weight431.51 g/mol
Exact Mass431.19
IUPAC Name1-[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)c2ccccc21
InChIInChI=1S/C27H26FNO3/c1-16-12-20(28)13-17(2)26(16)32-24-11-10-19(27(4,5)31)14-23(24)29-15-18(3)25(30)21-8-6-7-9-22(21)29/h6-15,31H,1-5H3
InChIKeySUFRXHRTNXMBAE-UHFFFAOYSA-N
XLogP6.07
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one?
The IUPAC name of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one (CID 146574327) is 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one.
What is the SMILES notation for 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one?
The canonical SMILES for 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)c2ccccc21.
What is the InChIKey of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one?
The InChIKey is SUFRXHRTNXMBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO3/c1-16-12-20(28)13-17(2)26(16)32-24-11-10-19(27(4,5)31)14-23(24)29-15-18(3)25(30)21-8-6-7-9-22(21)29/h6-15,31H,1-5H3.
What are the key properties of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one?
1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one has a molecular weight of 431.51 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one is sourced from PubChem (CID 146574327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).