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

C28H28FNO4 — CID 146574347

IUPAC1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methoxy-3-methylquinolin-4-one
SMILESCOc1ccc2c(c1)c(=O)c(C)cn2-c1cc(C(C)(C)O)ccc1Oc1c(C)cc(F)cc1C
InChIInChI=1S/C28H28FNO4/c1-16-11-20(29)12-17(2)27(16)34-25-10-7-19(28(4,5)32)13-24(25)30-15-18(3)26(31)22-14-21(33-6)8-9-23(22)30/h7-15,32H,1-6H3
InChIKeyMLBRGAVHFOXXBH-UHFFFAOYSA-N
MW461.53 g/mol
LogP6.08
Rot. Bonds5

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

1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methoxy-3-methylquinolin-4-one (PubChem CID 146574347) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methoxy-3-methylquinolin-4-one.

Molecular Properties

Compound Name1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methoxy-3-methylquinolin-4-one
PubChem CID146574347
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methoxy-3-methylquinolin-4-one
SMILESCOc1ccc2c(c1)c(=O)c(C)cn2-c1cc(C(C)(C)O)ccc1Oc1c(C)cc(F)cc1C
InChIInChI=1S/C28H28FNO4/c1-16-11-20(29)12-17(2)27(16)34-25-10-7-19(28(4,5)32)13-24(25)30-15-18(3)26(31)22-14-21(33-6)8-9-23(22)30/h7-15,32H,1-6H3
InChIKeyMLBRGAVHFOXXBH-UHFFFAOYSA-N
XLogP6.08
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methoxy-3-methylquinolin-4-one?
The IUPAC name of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methoxy-3-methylquinolin-4-one (CID 146574347) is 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methoxy-3-methylquinolin-4-one.
What is the SMILES notation for 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methoxy-3-methylquinolin-4-one?
The canonical SMILES for 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methoxy-3-methylquinolin-4-one is COc1ccc2c(c1)c(=O)c(C)cn2-c1cc(C(C)(C)O)ccc1Oc1c(C)cc(F)cc1C.
What is the InChIKey of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methoxy-3-methylquinolin-4-one?
The InChIKey is MLBRGAVHFOXXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-16-11-20(29)12-17(2)27(16)34-25-10-7-19(28(4,5)32)13-24(25)30-15-18(3)26(31)22-14-21(33-6)8-9-23(22)30/h7-15,32H,1-6H3.
What are the key properties of 1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methoxy-3-methylquinolin-4-one?
1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methoxy-3-methylquinolin-4-one has a molecular weight of 461.53 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-6-methoxy-3-methylquinolin-4-one is sourced from PubChem (CID 146574347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).